| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccccc4F |
| Molar mass | 431.1771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.47654 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.483922 |
| InChI | InChI=1/C26H24FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3,(H,28,30)/t19-/m0/s1/f/h28H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1430.813698 |
| Input SMILES | COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(C(=O)c1ccccc1F)c1ccc(cc1C)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C26H24FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3,(H,28,30)/t19-/m0/s1 |
| Total Energy | -1430.786865 |
| Entropy | 2.938856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.785921 |
| Standard InChI Key | InChIKey=KRDDFLPCBZMURV-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2NC(=O)[C@H](CN([C]3[CH][CH][C](C)[CH][C]3C)C(=O)[C]4[CH][CH][CH][CH][C]4F)C=C2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]1)NC(=O)[C@@H](C=2)CN(C(=O)[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1430.873543 |
| Thermal correction to Energy | 0.510755 |
| Thermal correction to Enthalpy | 0.511699 |
| Thermal correction to Gibbs energy | 0.424077 |
