| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)C[NH+]2CCC(CC2)c3nc4ccccc4o3)CCc5ccc(cc5)OC(F)F |
| Molar mass | 499.21569 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54352 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.575494 |
| InChI | InChI=1/C26H29F2N4O4/c1-26(13-10-17-6-8-19(9-7-17)35-24(27)28)23(33)32(25(34)30-26)16-31-14-11-18(12-15-31)22-29-20-4-2-3-5-21(20)36-22/h2-9,18,24,31H,10-16H2,1H3,(H,30,34)/t26-/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1716.900486 |
| Input SMILES | FC(Oc1ccc(cc1)CC[C@@]1(C)NC(=O)N(C1=O)C[NH+]1CCC(CC1)c1nc2c(o1)cccc2)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H29F2N4O4/c1-26(13-10-17-6-8-19(9-7-17)35-24(27)28)23(33)32(25(34)30-26)16-31-14-11-18(12-15-31)22-29-20-4-2-3-5-21(20)36-22/h2-9,18,24,31H,10-16H2,1H3,(H,30,34)/t26-/m1/s1 |
| Total Energy | -1716.870739 |
| Entropy | 3.330035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1716.869795 |
| Standard InChI Key | InChIKey=KYZICUNTACZQGU-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C@]1(CC[C]2[CH][CH][C]([CH][CH]2)OC(F)F)NC(=O)N(C[NH]3CC[C@H](CC3)C4=N[C]5[CH][CH][CH][CH][C]5O4)C1=O |
| SMILES | FC(O[C]1[CH][CH][C]([CH][CH]1)CC[C@@]1(C)[NH][C](=O)N(C1=O)C[NH]1CC[C@H](CC1)C1=N[C]2[C]([CH][CH][CH][CH]2)O1)F |
| Gibbs energy | -1716.96908 |
| Thermal correction to Energy | 0.605241 |
| Thermal correction to Enthalpy | 0.606185 |
| Thermal correction to Gibbs energy | 0.5069 |
