| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc2c1N[C@H]([C@H]3[C@@H]2C=CC3)c4ccc5c(c4)c6ccccc6n5CC |
| Molar mass | 436.25146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24255 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.595279 |
| InChI | InChI=1/C30H32N2O/c1-3-5-18-33-28-15-9-13-24-21-11-8-12-23(21)29(31-30(24)28)20-16-17-27-25(19-20)22-10-6-7-14-26(22)32(27)4-2/h6-11,13-17,19,21,23,29,31H,3-5,12,18H2,1-2H3/t21-,23+,29-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1337.860265 |
| Input SMILES | CCCCOc1cccc2c1N[C@@H](c1ccc3c(c1)c1ccccc1n3CC)[C@H]1[C@@H]2C=CC1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C30H32N2O/c1-3-5-18-33-28-15-9-13-24-21-11-8-12-23(21)29(31-30(24)28)20-16-17-27-25(19-20)22-10-6-7-14-26(22)32(27)4-2/h6-11,13-17,19,21,23,29,31H,3-5,12,18H2,1-2H3/t21-,23+,29-/m0/s1 |
| Total Energy | -1337.833286 |
| Entropy | 2.959014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1337.832342 |
| Standard InChI Key | InChIKey=CCOZHLZFLRRCOX-IXQRDTAUSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][CH][C]2[C]1N[C@@H]([C]3[CH][CH][C]4[C]([CH]3)[C]5[CH][CH][CH][CH][C]5N4CC)[C@@H]6CC=C[C@H]26 |
| SMILES | CCCCO[C]1[CH][CH][CH][C]2[C]1N[C@@H]([C]1[CH][CH][C]3[C]([CH]1)[C]1[CH][CH][CH][CH][C]1N3CC)[C@H]1[C@@H]2C=CC1 |
| Gibbs energy | -1337.920565 |
| Thermal correction to Energy | 0.622258 |
| Thermal correction to Enthalpy | 0.623203 |
| Thermal correction to Gibbs energy | 0.534979 |
