| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CCNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl)F |
| Molar mass | 474.19597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41181 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.568302 |
| InChI | InChI=1/C25H30ClFN3O3/c26-19-5-3-6-20(14-19)33-16-23(31)30-15-21(25(17-30)9-12-28-13-10-25)24(32)29-11-8-18-4-1-2-7-22(18)27/h1-7,14,21H,8-13,15-17,28H2,(H,29,32)/t21-/m1/s1/f/h29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1910.27891 |
| Input SMILES | Clc1cccc(c1)OCC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1ccccc1F |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30ClFN3O3/c26-19-5-3-6-20(14-19)33-16-23(31)30-15-21(25(17-30)9-12-28-13-10-25)24(32)29-11-8-18-4-1-2-7-22(18)27/h1-7,14,21H,8-13,15-17,28H2,(H,29,32)/t21-/m1/s1 |
| Total Energy | -1910.250166 |
| Entropy | 3.239242D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.249222 |
| Standard InChI Key | InChIKey=UMQUEKQPZWGWOE-OAQYLSRUSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)CO[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)OCC(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]CC[C]1[CH][CH][CH][CH][C]1F)=O |
| Gibbs energy | -1910.3458 |
| Thermal correction to Energy | 0.597045 |
| Thermal correction to Enthalpy | 0.59799 |
| Thermal correction to Gibbs energy | 0.501411 |
