| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F |
| Molar mass | 512.18195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04121 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.559331 |
| InChI | InChI=1/C30H39N4O2/c1-3-24(22-9-5-4-6-10-22)29(36)34-19-26(30(20-34)13-16-31-17-14-30)28(35)32-15-12-23-18-33-27-21(2)8-7-11-25(23)27/h4-11,18,24,26,33H,3,12-17,19-20,31H2,1-2H3,(H,32,35)/t24-,26-/m0/s1/f/h32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2022.243875 |
| Input SMILES | Fc1ccc(cc1)CN1C(=O)[C@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C30H39N4O2/c1-3-24(22-9-5-4-6-10-22)29(36)34-19-26(30(20-34)13-16-31-17-14-30)28(35)32-15-12-23-18-33-27-21(2)8-7-11-25(23)27/h4-11,18,24,26,33H,3,12-17,19-20,31H2,1-2H3,(H,32,35)/t24-,26-/m0/s1 |
| Total Energy | -2022.215116 |
| Entropy | 3.188194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2022.214172 |
| Standard InChI Key | InChIKey=NZDQPXSLMXNPBM-AHWVRZQESA-N |
| Final Isomeric SMILES | O[S](=O)(N1CCC2(CC1)[NH2][C@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)CN1C(=O)[C@H]([NH2][C@@]21CCN(CC2)[S@](=O)(c1ccc(cc1)F)O)Cc1ccccc1 |
| Gibbs energy | -2022.309228 |
| Thermal correction to Energy | 0.58809 |
| Thermal correction to Enthalpy | 0.589034 |
| Thermal correction to Gibbs energy | 0.493978 |
