| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc5cccc4CCC3CN(CCCCNC(=O)c2ccc1ccccc1c2)CCN3c45 |
| Molar mass | 443.25728 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8186 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.609038 |
| InChI | InChI=1/C28H33N3O2/c1-33-26-10-6-9-22-13-14-25-20-30(17-18-31(25)27(22)26)16-5-4-15-29-28(32)24-12-11-21-7-2-3-8-23(21)19-24/h2-3,6-12,19,25H,4-5,13-18,20H2,1H3,(H,29,32)/t25-/m1/s1/f/h29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1392.003168 |
| Input SMILES | COc1cccc2c1N1CCN(CC1CC2)CCCCNC(=O)c1ccc2c(c1)cccc2 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C28H33N3O2/c1-33-26-10-6-9-22-13-14-25-20-30(17-18-31(25)27(22)26)16-5-4-15-29-28(32)24-12-11-21-7-2-3-8-23(21)19-24/h2-3,6-12,19,25H,4-5,13-18,20H2,1H3,(H,29,32)/t25-/m1/s1 |
| Total Energy | -1391.975642 |
| Entropy | 3.076606D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.974698 |
| Standard InChI Key | InChIKey=XLHPOAMYVQMRPZ-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2CC[C@@H]3CN(CCCCNC(=O)C4=C[C]5C=CC=C[C]5C=C4)CCN3[C]12 |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1[N@@]1CCN(C[C@H]1CC2)CCCCNC(=O)[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1392.066427 |
| Thermal correction to Energy | 0.636563 |
| Thermal correction to Enthalpy | 0.637507 |
| Thermal correction to Gibbs energy | 0.545779 |
