| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC2=C[C@@H]3C[NH+]4[C@@H](C[C@@H]3C=C2c5ccccc5O)CO[P@@](=O)(N4)Cc6ccccc6 |
| Molar mass | 499.21506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67358 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.612341 |
| InChI | InChI=1/C30H32N2O3P/c33-30-14-8-7-13-28(30)29-18-24-17-27-20-35-36(34,21-23-11-5-2-6-12-23)31-32(27)19-26(24)16-25(29)15-22-9-3-1-4-10-22/h1-14,16,18,24,26-27,32-33H,15,17,19-21H2,(H,31,34)/t24-,26-,27+,36-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1828.087325 |
| Input SMILES | Oc1ccccc1C1=C[C@H]2C[C@H]3CO[P@@](=O)(N[NH+]3C[C@H]2C=C1Cc1ccccc1)Cc1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C30H32N2O3P/c33-30-14-8-7-13-28(30)29-18-24-17-27-20-35-36(34,21-23-11-5-2-6-12-23)31-32(27)19-26(24)16-25(29)15-22-9-3-1-4-10-22/h1-14,16,18,24,26-27,32-33H,15,17,19-21H2,(H,31,34)/t24-,26-,27+,36-/m1/s1 |
| Total Energy | -1828.058731 |
| Entropy | 3.168003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1828.057787 |
| Standard InChI Key | InChIKey=YYGQKICVGRLKEK-YBOTZCAZSA-N |
| Final Isomeric SMILES | Oc1ccccc1C2=C[C@H]3C[C@H]4CO[P@](=O)(Cc5ccccc5)N[NH]4C[C@H]3C=C2Cc6ccccc6 |
| SMILES | Oc1ccccc1C1=C[C@H]2C[C@H]3CO[P@@](=O)(N[N@@H]3C[C@H]2C=C1Cc1ccccc1)Cc1ccccc1 |
| Gibbs energy | -1828.152241 |
| Thermal correction to Energy | 0.640935 |
| Thermal correction to Enthalpy | 0.641879 |
| Thermal correction to Gibbs energy | 0.547425 |
