| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(c(c1)NC(=O)NCC3CC[NH+](CC3)Cc4ccc(cc4)F)CCCC2 |
| Molar mass | 396.24512 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2831 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.561808 |
| InChI | InChI=1/C24H31FN3O/c25-21-10-8-19(9-11-21)17-28-14-12-18(13-15-28)16-26-24(29)27-23-7-3-5-20-4-1-2-6-22(20)23/h3,5,7-11,18,28H,1-2,4,6,12-17H2,(H2,26,27,29)/f/h26-27H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1263.833361 |
| Input SMILES | O=C(Nc1cccc2c1CCCC2)NCC1CC[NH+](CC1)Cc1ccc(cc1)F |
| Number of orbitals | 497 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C24H31FN3O/c25-21-10-8-19(9-11-21)17-28-14-12-18(13-15-28)16-26-24(29)27-23-7-3-5-20-4-1-2-6-22(20)23/h3,5,7-11,18,28H,1-2,4,6,12-17H2,(H2,26,27,29) |
| Total Energy | -1263.808872 |
| Entropy | 2.820158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1263.807928 |
| Standard InChI Key | InChIKey=CLQYMDPMSPDAJX-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)C[NH]2CCC(CC2)CNC(=O)N[C]3[CH][CH][CH][C]4CCCC[C]34 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]2[C]1CCCC2)NC[C@@H]1CC[NH](CC1)C[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1263.892011 |
| Thermal correction to Energy | 0.586296 |
| Thermal correction to Enthalpy | 0.58724 |
| Thermal correction to Gibbs energy | 0.503158 |
