| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)CCOC(=O)[C@H]2CCCC[NH+]2CC(=O)Nc3ccc(cc3F)Br |
| Molar mass | 523.12439 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04799 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.549828 |
| InChI | InChI=1/C24H29BrFN2O5/c1-31-21-9-6-16(13-22(21)32-2)10-12-33-24(30)20-5-3-4-11-28(20)15-23(29)27-19-8-7-17(25)14-18(19)26/h6-9,13-14,20,28H,3-5,10-12,15H2,1-2H3,(H,27,29)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -4077.523481 |
| Input SMILES | COc1cc(CCOC(=O)[C@H]2CCCC[NH+]2CC(=O)Nc2ccc(cc2F)Br)ccc1OC |
| Number of orbitals | 568 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H29BrFN2O5/c1-31-21-9-6-16(13-22(21)32-2)10-12-33-24(30)20-5-3-4-11-28(20)15-23(29)27-19-8-7-17(25)14-18(19)26/h6-9,13-14,20,28H,3-5,10-12,15H2,1-2H3,(H,27,29)/t20-/m1/s1 |
| Total Energy | -4077.493032 |
| Entropy | 3.394030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4077.492088 |
| Standard InChI Key | InChIKey=HSSDKSHSAKPAAA-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCOC(=O)[C@H]2CCCC[NH]2CC(=O)N[C]3[CH][CH][C](Br)[CH][C]3F |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)CCOC(=O)[C@H]1CCCC[NH]1C[C]([NH][C]1[CH][CH][C]([CH][C]1F)Br)=O |
| Gibbs energy | -4077.593281 |
| Thermal correction to Energy | 0.580276 |
| Thermal correction to Enthalpy | 0.58122 |
| Thermal correction to Gibbs energy | 0.480028 |
