| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)C1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)c4ccccc4Cl |
| Molar mass | 474.23977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30135 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.626771 |
| InChI | InChI=1/C25H35ClN4O3/c1-4-24(2,3)18-9-11-25(12-10-18)22(32)30(23(33)27-25)17-21(31)29-15-13-28(14-16-29)20-8-6-5-7-19(20)26/h5-8,18H,4,9-17H2,1-3H3,(H,27,33)/t18-,25+/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1868.400839 |
| Input SMILES | CCC(C1CCC2(CC1)NC(=O)N(C2=O)CC(=O)N1CCN(CC1)c1ccccc1Cl)(C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C25H35ClN4O3/c1-4-24(2,3)18-9-11-25(12-10-18)22(32)30(23(33)27-25)17-21(31)29-15-13-28(14-16-29)20-8-6-5-7-19(20)26/h5-8,18H,4,9-17H2,1-3H3,(H,27,33)/t18-,25+ |
| Total Energy | -1868.370955 |
| Entropy | 3.211571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1868.370011 |
| Standard InChI Key | InChIKey=PVEGOSGXXBEADD-HMRCJKRNSA-N |
| Final Isomeric SMILES | CCC(C)(C)[C@@H]1CC[C@@]2(CC1)NC(=O)N(CC(=O)N3CCN(CC3)[C]4[CH][CH][CH][CH][C]4Cl)C2=O |
| SMILES | CCC([C@@H]1CC[C@@]2(CC1)NC(=O)N(C2=O)CC(=O)N1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1Cl)(C)C |
| Gibbs energy | -1868.465764 |
| Thermal correction to Energy | 0.656655 |
| Thermal correction to Enthalpy | 0.6576 |
| Thermal correction to Gibbs energy | 0.561847 |
