| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1C(=c2cc(ccc2=[NH+]1)F)NC(=O)[C@@H](C)N3CC[NH+](CC3)C4CCCCC4 |
| Molar mass | 446.26932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06458 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.626969 |
| InChI | InChI=1/C24H35FN4O3/c1-3-32-24(31)22-21(19-15-17(25)9-10-20(19)26-22)27-23(30)16(2)28-11-13-29(14-12-28)18-7-5-4-6-8-18/h9-10,15-16,18,22,26,29H,3-8,11-14H2,1-2H3,(H,27,30)/t16-,22-/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1469.968198 |
| Input SMILES | CCOC(=O)[C@@H]1[NH+]=c2c(=C1NC(=O)[C@H](N1CC[NH+](CC1)C1CCCCC1)C)cc(cc2)F |
| Number of orbitals | 550 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H35FN4O3/c1-3-32-24(31)22-21(19-15-17(25)9-10-20(19)26-22)27-23(30)16(2)28-11-13-29(14-12-28)18-7-5-4-6-8-18/h9-10,15-16,18,22,26,29H,3-8,11-14H2,1-2H3,(H,27,30)/t16-,22-/m1/s1 |
| Total Energy | -1469.93922 |
| Entropy | 3.117961D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1469.938276 |
| Standard InChI Key | InChIKey=WXCXNBIJOSVLMS-OPAMFIHVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1N[C]2C=CC(=C[C]2[C]1NC(=O)[C@@H](C)N3CC[NH](CC3)C4CCCCC4)F |
| SMILES | CCOC(=O)[C@@H]1N[C]2[C]([C]1NC(=O)[C@H](N1CC[N@H](CC1)C1CCCCC1)C)C=[C]([CH]=[CH]2)F |
| Gibbs energy | -1470.031238 |
| Thermal correction to Energy | 0.655948 |
| Thermal correction to Enthalpy | 0.656892 |
| Thermal correction to Gibbs energy | 0.563929 |
