| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2)F)[NH+]3CCC(CC3)C(=O)Nc4ccccc4 |
| Molar mass | 432.20873 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20772 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.528793 |
| InChI | InChI=1/C26H27FN3O2/c27-21-11-13-23(14-12-21)29-26(32)24(19-7-3-1-4-8-19)30-17-15-20(16-18-30)25(31)28-22-9-5-2-6-10-22/h1-14,20,24,30H,15-18H2,(H,28,31)(H,29,32)/t24-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1412.131913 |
| Input SMILES | O=C([C@@H]([NH+]1CCC(CC1)C(=O)Nc1ccccc1)c1ccccc1)Nc1ccc(cc1)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C26H27FN3O2/c27-21-11-13-23(14-12-21)29-26(32)24(19-7-3-1-4-8-19)30-17-15-20(16-18-30)25(31)28-22-9-5-2-6-10-22/h1-14,20,24,30H,15-18H2,(H,28,31)(H,29,32)/t24-/m0/s1 |
| Total Energy | -1412.105967 |
| Entropy | 3.016368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1412.105023 |
| Standard InChI Key | InChIKey=NEHOSAQLBQODHW-DEOSSOPVSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]([C]2[CH][CH][CH][CH][CH]2)[NH]3CC[C@H](CC3)C(=O)N[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C([C@@H]1CC[NH](CC1)[C@H]([C]([NH][C]1[CH][CH][C]([CH][CH]1)F)=O)[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1412.194956 |
| Thermal correction to Energy | 0.554739 |
| Thermal correction to Enthalpy | 0.555683 |
| Thermal correction to Gibbs energy | 0.46575 |
