| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccccc5F)C |
| Molar mass | 490.2506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14895 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.626402 |
| InChI | InChI=1/C29H33FN3O3/c1-19-7-8-20(2)21(15-19)16-32-27(34)23-17-33(18-29(23)11-13-31-14-12-29)28(35)26-10-9-25(36-26)22-5-3-4-6-24(22)30/h3-10,15,23H,11-14,16-18,31H2,1-2H3,(H,32,34)/t23-/m1/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1603.971054 |
| Input SMILES | Cc1ccc(c(c1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1F)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33FN3O3/c1-19-7-8-20(2)21(15-19)16-32-27(34)23-17-33(18-29(23)11-13-31-14-12-29)28(35)26-10-9-25(36-26)22-5-3-4-6-24(22)30/h3-10,15,23H,11-14,16-18,31H2,1-2H3,(H,32,34)/t23-/m1/s1 |
| Total Energy | -1603.9402 |
| Entropy | 3.377495D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.939256 |
| Standard InChI Key | InChIKey=FRQGAQZXCXUTCZ-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)[C]5[CH][CH][CH][CH][C]5F |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)C[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1604.039956 |
| Thermal correction to Energy | 0.657256 |
| Thermal correction to Enthalpy | 0.6582 |
| Thermal correction to Gibbs energy | 0.5575 |
