| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(cc(n1)c2ccc(c(c2)OC)OC)[C@H]3C[NH+]4CC[C@H]3C[C@@H]4C[NH2+]Cc5ccc(cc5)N(C)C |
| Molar mass | 491.32603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.79899 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.729959 |
| InChI | InChI=1/C29H45N5O2/c1-32(2)23-9-6-20(7-10-23)17-30-18-24-14-21-12-13-34(24)19-25(21)27-16-26(31-33(27)3)22-8-11-28(35-4)29(15-22)36-5/h6-11,15,21,24-27,31,34H,12-14,16-19,30H2,1-5H3/t21-,24+,25-,26+,27-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1542.710284 |
| Input SMILES | COc1ccc(cc1OC)c1cc(n(n1)C)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(cc1)N(C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C29H45N5O2/c1-32(2)23-9-6-20(7-10-23)17-30-18-24-14-21-12-13-34(24)19-25(21)27-16-26(31-33(27)3)22-8-11-28(35-4)29(15-22)36-5/h6-11,15,21,24-27,31,34H,12-14,16-19,30H2,1-5H3/t21-,24+,25-,26+,27-/m0/s1 |
| Total Energy | -1542.677021 |
| Entropy | 3.533658D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1542.676077 |
| Standard InChI Key | InChIKey=OKOLRRHTFXIERH-FXRJOTQOSA-N |
| Final Isomeric SMILES | COc1ccc(cc1OC)[C@H]2C[C@@H]([C@H]3C[N@@H]4CC[C@H]3C[C@@H]4C[NH2]Cc5ccc(cc5)N(C)C)N(C)N2 |
| SMILES | COc1ccc(cc1OC)[C@H]1C[C@H](N(N1)C)[C@H]1C[N@@H]2CC[C@H]1C[C@@H]2C[NH2]Cc1ccc(cc1)N(C)C |
| Gibbs energy | -1542.781433 |
| Thermal correction to Energy | 0.763222 |
| Thermal correction to Enthalpy | 0.764166 |
| Thermal correction to Gibbs energy | 0.65881 |
