| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4)Cl |
| Molar mass | 456.20539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41344 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.57815 |
| InChI | InChI=1/C25H31ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20,29H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/t19-,20+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1811.46383 |
| Input SMILES | O=C([C@@H]1CCC[NH+](C1)Cc1ccccc1Cl)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20,29H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/t19-,20+/m1/s1 |
| Total Energy | -1811.436242 |
| Entropy | 3.138219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1811.435297 |
| Standard InChI Key | InChIKey=ZHJMHDJSBGCNHH-UXHICEINSA-N |
| Final Isomeric SMILES | [O][C](NC[C@@H]1CCCO1)[C]2[CH][CH][CH][CH][C]2NC(=O)[C@@H]3CCC[NH](C[C]4[CH][CH][CH][CH][C]4Cl)C3 |
| SMILES | O=C([C@@H]1CCC[NH](C1)C[C]1[CH][CH][CH][CH][C]1Cl)N[C]1[CH][CH][CH][CH][C]1[C]([NH]C[C@@H]1CCCO1)[O] |
| Gibbs energy | -1811.528863 |
| Thermal correction to Energy | 0.605739 |
| Thermal correction to Enthalpy | 0.606683 |
| Thermal correction to Gibbs energy | 0.513117 |
