| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c2c1C(=O)/C(=C\c3ccc(cc3)N(C)C)/O2)C[NH+]4CCN(CC4)c5ccc(cc5)F)O |
| Molar mass | 488.23495 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.33451 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.598708 |
| InChI | InChI=1/C29H31FN3O3/c1-19-16-25(34)24(18-32-12-14-33(15-13-32)23-10-6-21(30)7-11-23)29-27(19)28(35)26(36-29)17-20-4-8-22(9-5-20)31(2)3/h4-11,16-17,32,34H,12-15,18H2,1-3H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1602.786373 |
| Input SMILES | Fc1ccc(cc1)N1CC[NH+](CC1)Cc1c(O)cc(c2c1O/C(=C/c1ccc(cc1)N(C)C)/C2=O)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31FN3O3/c1-19-16-25(34)24(18-32-12-14-33(15-13-32)23-10-6-21(30)7-11-23)29-27(19)28(35)26(36-29)17-20-4-8-22(9-5-20)31(2)3/h4-11,16-17,32,34H,12-15,18H2,1-3H3 |
| Total Energy | -1602.755533 |
| Entropy | 3.316820D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1602.754588 |
| Standard InChI Key | InChIKey=OMLGWBPFRANGKG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](O)[C](C[NH]2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)[C]4OC(=C[C]5[CH][CH][C]([CH][CH]5)N(C)C)C(=O)[C]14 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[NH](CC1)C[C]1[C]([CH][C]([C]2[C]1O/C(=[CH][C]1[CH][CH][C]([CH][CH]1)N(C)C)/C2=O)C)O |
| Gibbs energy | -1602.853479 |
| Thermal correction to Energy | 0.629548 |
| Thermal correction to Enthalpy | 0.630493 |
| Thermal correction to Gibbs energy | 0.531601 |
