Version2.4 2021-04-27T10:27:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C[C@H]1C(=O)NC2(CCCC2)CO C53047244 RHF 6-31G(d) (6D,7F) C[C@H]1C[C@H]1C(=O)NC2(CCCC2)CO C01[X(C11H19N1O2)] 93 C1 248 OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C C[C@H]1C[C@H]1C(=O)NC2(CO)CCCC2 InChIKey=PUOFFIZLVVVPNU-DTWKUNHWSA-N InChI=1S/C11H19NO2/c1-8-6-9(8)10(14)12-11(7-13)4-2-3-5-11/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9+/m0/s1 InChI=1/C11H19NO2/c1-8-6-9(8)10(14)12-11(7-13)4-2-3-5-11/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9+/m0/s1/f/h12H C[C@H]1C[C@H]1C(=O)NC2(CCCC2)CO C01[X(C11H19N1O2)] 93 C01 248 OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C OCC1(CCCC1)NC(=O)[C@@H]1C[C@@H]1C C[C@H]1C[C@H]1C(=O)NC2(CO)CCCC2 InChIKey=PUOFFIZLVVVPNU-DTWKUNHWSA-N InChI=1S/C11H19NO2/c1-8-6-9(8)10(14)12-11(7-13)4-2-3-5-11/h8-9,13H,2-7H2,1H3,(H,12,14)/t8-,9+/m0/s1 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0.7584 0.8401 0.5277 0.6844 0.8105 0.7100 0.5172 0.6015 0.8541 0.4373 0.8557 0.7880 0.8435 0.8555 0.7954 0.8444 0.8097 0.8548 0.8331 0.8485 0.6879 0.3837 0.6635 0.2095 0.8506 0.7013 0.8569 0.8205 0.8534 0.7088 0.8445 0.8564 0.7955 0.3121 0.2901 0.1753 0.4537 0.8132 0.4778 0.1677 0.3686 0.8344 0.7336 0.6818 0.8335 0.7345 0.3377 0.5782 0.4391 0.1068 0.8267 0.3039 0.4814 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 1 6 6 1 6 8 7 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1680.40347 4038.09386 4806.37142 1.00000 -0.00175 0.00213 0.00174 1.00000 0.00186 -0.00214 -0.00186 1.00000 1 0.05154 0.02145 0.01802 1.07399 0.44693 0.37549 46.26 72.18 113.70 127.83 168.11 207.34 259.74 267.70 332.54 346.70 371.01 423.85 458.46 529.66 566.77 574.25 660.27 677.27 749.86 765.97 990.27 1003.61 1080.35 1152.51 1169.73 1252.12 1273.95 1284.38 1339.16 1373.38 1399.58 1436.34 1462.97 1482.68 1510.76 1529.58 1615.75 1618.75 1652.43 1669.33 1701.95 1734.71 1739.26 1770.72 1782.32 1828.79 1836.74 1896.54 1916.55 1925.67 1941.62 1954.64 1968.17 1985.61 2027.09 2067.40 2098.97 2132.30 2137.10 2184.91 2205.18 2266.10 2274.32 2312.16 2349.61 2353.67 2368.67 2372.37 2374.21 2381.35 2406.43 2420.06 2459.29 2766.15 4590.76 4608.98 4612.55 4631.30 4641.52 4657.90 4672.59 4678.45 4698.47 4710.16 4716.82 4756.91 4771.98 4787.69 4794.48 4796.56 4902.35 5587.48 5928.99 0.314312 0.328382 0.329326 0.272635 -631.456007 -631.441937 -631.440993 -631.497683 1.901392D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@H]1C[C@H]1C(=O)NC2(CCCC2)CO C53047244 RHF 6-31G(d) (6D,10F) C1 197.141579 |X|Y|Z| 45.929077 27.868735 18.663960 28.800692 10 6 7 9 1 |36.858105| |12.591386|36.858105| |8.740765|17.670827|0.500000| |7.253347|12.822207|0.243378|36.858105| |7.140714|12.557815|0.243826|12.661763|36.858105| |5.419759|8.653166|0.221873|8.623966|17.696580|0.500000| |6.100020|7.259863|0.152415|7.379036|12.719325|0.242355|36.858105| |6.081923|6.179762|0.129099|6.548677|8.029230|0.161976|15.785578|73.516695| |4.548859|5.209415|0.123306|5.082143|7.939991|0.208086|14.060063|15.013822|53.358707| |3.579777|3.798412|0.092567|3.783618|5.007935|0.132855|7.606268|11.782508|17.683742|36.858105| |3.616950|3.529527|0.085829|3.362645|4.215547|0.107467|6.101782|11.020992|10.475922|12.392177|36.858105| |3.489958|3.373660|0.085134|3.049466|3.857872|0.102227|4.991159|8.341658|8.657178|7.813696|12.378701|36.858105| |3.071293|3.155066|0.082062|2.906971|3.733815|0.105417|4.567719|7.119386|8.707486|7.792496|7.734685|12.289846|36.858105| |2.982602|3.181282|0.081451|3.098093|3.997859|0.114015|5.106875|7.827043|10.725813|12.392753|8.004174|7.743493|12.368869|36.858105| |3.122798|3.344217|0.081528|3.581416|4.354045|0.115015|6.169228|10.706578|10.536266|12.495995|7.450549|4.996466|4.995613|7.470294|36.858105| |2.876042|3.225436|0.080552|3.566198|4.295964|0.120642|5.433022|8.702132|9.175487|8.014019|5.062622|3.988403|4.350854|6.536538|13.540899|73.516695| |17.537799|8.906386|0.210610|6.153083|5.402048|0.122409|4.605122|8.352325|4.936595|2.979870|3.021182|2.935849|2.622169|2.549345|2.679265|4.451163|0.500000| |17.536073|8.848135|0.208973|5.460375|6.101484|0.139129|5.570847|9.509963|6.164110|3.613759|3.769222|3.846819|3.328373|3.092518|3.034227|4.925263|0.301536|0.500000| |17.635818|8.820590|0.172109|6.809497|6.660885|0.136858|6.704598|13.799557|6.487654|3.866603|4.022003|3.687830|3.135053|3.093462|3.424975|5.428509|0.300886|0.301370|0.500000| |5.430562|8.581684|0.214213|17.707797|8.587811|0.212619|5.514329|8.705024|5.799554|3.292191|2.896839|2.669767|2.615651|2.803688|3.189469|5.874871|0.139444|0.121747|0.138837|0.500000| |6.776090|8.665030|0.172143|17.725867|8.681128|0.172212|7.033502|13.147523|6.467480|3.739701|3.405501|2.984233|2.775231|2.983025|3.679771|6.332987|0.164770|0.139616|0.203871|0.291468|0.500000| |4.139198|5.004845|0.125257|4.890662|7.717135|0.243634|9.529139|10.943969|26.084695|9.109388|5.807953|5.409467|6.186397|7.691698|6.372339|11.622484|0.093949|0.115242|0.114739|0.119595|0.121104|0.500000| |3.043699|2.966497|0.073264|2.893709|3.463760|0.089728|4.700431|8.773670|7.652745|8.899269|17.517371|8.794575|6.452307|7.002791|7.161203|8.560131|0.072759|0.087125|0.093819|0.070730|0.082466|0.127679|0.500000| |4.154711|3.868707|0.091356|3.666665|4.484209|0.108670|6.708147|13.899228|9.625329|8.693018|17.655691|8.644169|5.630929|5.682183|6.438999|8.023445|0.095068|0.118700|0.135206|0.085568|0.106136|0.145347|0.302345|0.500000| |3.057946|2.894438|0.073971|2.634394|3.191689|0.084733|3.952341|6.887995|6.388214|5.695497|8.730360|17.567081|8.651404|5.895262|4.172822|6.026147|0.073391|0.093674|0.089908|0.064905|0.072409|0.115106|0.223126|0.192550|0.500000| |4.105919|3.848244|0.097004|3.308917|4.246994|0.110743|5.336453|8.779399|8.628771|6.433895|8.788775|17.580727|8.741671|5.982799|4.326454|6.382943|0.093953|0.131932|0.118482|0.079371|0.088756|0.150669|0.175358|0.220489|0.303908|0.500000| |2.637661|2.684025|0.070846|2.495097|3.083879|0.087485|3.630886|5.849461|6.425196|5.702048|5.919334|8.647515|17.566540|8.736745|4.186617|6.660065|0.063972|0.079218|0.074581|0.063368|0.066605|0.129671|0.154825|0.126227|0.223196|0.181042|0.500000| |3.237260|3.392414|0.090277|3.039805|3.989662|0.116374|4.600271|6.878580|8.628664|6.370644|5.941710|8.734108|17.565732|8.755625|4.304725|7.068419|0.076521|0.099167|0.088958|0.076417|0.078586|0.185419|0.135890|0.133685|0.181947|0.229232|0.304195|0.500000| 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