| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](Cc1ccccc1OC)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccc(c4)Br |
| Molar mass | 514.17053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55303 |
| Number of basis functions | 576 |
| Zero Point Vibrational Energy | 0.60692 |
| InChI | InChI=1/C26H33BrN3O3/c1-18(14-19-6-3-4-9-23(19)33-2)29-24(31)22-16-30(17-26(22)10-12-28-13-11-26)25(32)20-7-5-8-21(27)15-20/h3-9,15,18,22H,10-14,16-17,28H2,1-2H3,(H,29,31)/t18-,22-/m0/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -3960.8478 |
| Input SMILES | COc1ccccc1C[C@@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccc(c1)Br)C |
| Number of orbitals | 576 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C26H33BrN3O3/c1-18(14-19-6-3-4-9-23(19)33-2)29-24(31)22-16-30(17-26(22)10-12-28-13-11-26)25(32)20-7-5-8-21(27)15-20/h3-9,15,18,22H,10-14,16-17,28H2,1-2H3,(H,29,31)/t18-,22-/m0/s1 |
| Total Energy | -3960.818515 |
| Entropy | 3.145833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3960.817571 |
| Standard InChI Key | InChIKey=UQCCSACDYWBBDF-AVRDEDQJSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][CH][C](Br)[CH]4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C[C@@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][C]([CH]1)Br)C |
| Gibbs energy | -3960.911364 |
| Thermal correction to Energy | 0.636205 |
| Thermal correction to Enthalpy | 0.637149 |
| Thermal correction to Gibbs energy | 0.543356 |
