| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC2=C[C@@H]3C[C@@H]4CO[P@@](=O)(N[NH+]4C[C@@H]3C=C2Cc5ccccc5)Cc6ccccc6 |
| Molar mass | 497.23579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71249 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.637852 |
| InChI | InChI=1/C31H34N2O2P/c34-36(23-26-14-8-3-9-15-26)32-33-21-30-19-28(17-25-12-6-2-7-13-25)27(16-24-10-4-1-5-11-24)18-29(30)20-31(33)22-35-36/h1-15,18-19,29-31,33H,16-17,20-23H2,(H,32,34)/t29-,30+,31-,36-/m1/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1792.223507 |
| Input SMILES | O=[P@@]1(OC[C@@H]2[NH+](N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C31H34N2O2P/c34-36(23-26-14-8-3-9-15-26)32-33-21-30-19-28(17-25-12-6-2-7-13-25)27(16-24-10-4-1-5-11-24)18-29(30)20-31(33)22-35-36/h1-15,18-19,29-31,33H,16-17,20-23H2,(H,32,34)/t29-,30+,31-,36-/m1/s1 |
| Total Energy | -1792.194784 |
| Entropy | 3.152943D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1792.193839 |
| Standard InChI Key | InChIKey=SEQNYGAWJAWYGN-LCNNHFSHSA-N |
| Final Isomeric SMILES | O=[P@@]1(Cc2ccccc2)N[NH]3C[C@@H]4C=C(Cc5ccccc5)C(=C[C@@H]4C[C@@H]3CO1)Cc6ccccc6 |
| SMILES | O=[P@@]1(OC[C@@H]2[N@@H](N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Gibbs energy | -1792.287844 |
| Thermal correction to Energy | 0.666575 |
| Thermal correction to Enthalpy | 0.66752 |
| Thermal correction to Gibbs energy | 0.573515 |
