| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(c1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@@H]([NH2+]3)C(C)C)C(=O)N(C4=O)CCc5ccccc5 |
| Molar mass | 452.17409 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92065 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.523533 |
| InChI | InChI=1/C25H27ClN3O3/c1-13(2)20-18-19(23(31)29(22(18)30)10-9-15-7-5-4-6-8-15)25(28-20)16-11-14(3)12-17(26)21(16)27-24(25)32/h4-8,11-13,18-20H,9-10,28H2,1-3H3,(H,27,32)/t18-,19-,20-,25+/m0/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1809.192309 |
| Input SMILES | Cc1cc(Cl)c2c(c1)[C@]1([NH2+][C@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(C)C)C(=O)N2 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H27ClN3O3/c1-13(2)20-18-19(23(31)29(22(18)30)10-9-15-7-5-4-6-8-15)25(28-20)16-11-14(3)12-17(26)21(16)27-24(25)32/h4-8,11-13,18-20H,9-10,28H2,1-3H3,(H,27,32)/t18-,19-,20-,25+/m0/s1 |
| Total Energy | -1809.164749 |
| Entropy | 3.046017D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1809.163805 |
| Standard InChI Key | InChIKey=FYTJFVRBQSMZTI-AJGMTHFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Cl)[C]2NC(=O)[C@@]3([NH2][C@@H](C(C)C)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O)[C]2[CH]1 |
| SMILES | C[C]1[CH][C]([C]2[C]([CH]1)[C@]1([NH2][C@H]([C@@H]3[C@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)C(C)C)C(=O)N2)Cl |
| Gibbs energy | -1809.254622 |
| Thermal correction to Energy | 0.551092 |
| Thermal correction to Enthalpy | 0.552036 |
| Thermal correction to Gibbs energy | 0.46122 |
