| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(c(c1)OC)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4F)Cl)OC |
| Molar mass | 520.20145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27276 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.608869 |
| InChI | InChI=1/C26H32ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20H,6-9,13-15,29H2,1-3H3,(H,30,32)/t20-/m1/s1/f/h30H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2098.972294 |
| Input SMILES | COc1cc(OC)cc(c1CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)ccc1F)OC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20H,6-9,13-15,29H2,1-3H3,(H,30,32)/t20-/m1/s1 |
| Total Energy | -2098.939807 |
| Entropy | 3.443736D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2098.938863 |
| Standard InChI Key | InChIKey=OZCPLIJDTAPOPE-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C](CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][C](Cl)[CH][CH][C]4F)[C]([CH]1)OC |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1C[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([CH][CH][C]1F)Cl)OC)OC |
| Gibbs energy | -2099.041538 |
| Thermal correction to Energy | 0.641356 |
| Thermal correction to Enthalpy | 0.6423 |
| Thermal correction to Gibbs energy | 0.539625 |
