| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=c2cc(ccc2=[NH+][C@@H]1C(=O)N(Cc3ccc(cc3)OCCN4CCOCC4)C[C@@H]5CCCO5)Cl |
| Molar mass | 512.23161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.97286 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.646527 |
| InChI | InChI=1/C28H36ClN3O4/c1-20-25-17-22(29)6-9-26(25)30-27(20)28(33)32(19-24-3-2-13-35-24)18-21-4-7-23(8-5-21)36-16-12-31-10-14-34-15-11-31/h4-9,17,24,26-27,30H,2-3,10-16,18-19H2,1H3/t24-,26+,27-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2002.077174 |
| Input SMILES | Clc1ccc2=[NH+][C@@H](C(=c2c1)C)C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)C[C@@H]1CCCO1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H36ClN3O4/c1-20-25-17-22(29)6-9-26(25)30-27(20)28(33)32(19-24-3-2-13-35-24)18-21-4-7-23(8-5-21)36-16-12-31-10-14-34-15-11-31/h4-9,17,24,26-27,30H,2-3,10-16,18-19H2,1H3/t24-,26+,27-/m0/s1 |
| Total Energy | -2002.045276 |
| Entropy | 3.538722D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2002.044332 |
| Standard InChI Key | InChIKey=QFDBXEVKRKNVMA-OIKPOIBNSA-N |
| Final Isomeric SMILES | CC1=C2C=C(Cl)C=C[C@H]2N[C@@H]1C(=O)N(C[C@@H]3CCCO3)Cc4ccc(OCCN5CCOCC5)cc4 |
| SMILES | ClC1=CC2=C(C)[C@H](N[C@@H]2C=C1)C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)C[C@@H]1CCCO1 |
| Gibbs energy | -2002.149839 |
| Thermal correction to Energy | 0.678424 |
| Thermal correction to Enthalpy | 0.679368 |
| Thermal correction to Gibbs energy | 0.573861 |
