| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1O)[C@@H]2[C@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)NC5CCCCC5 |
| Molar mass | 454.19263 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25427 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.558192 |
| InChI | InChI=1/C25H30N2O4S/c1-31-24-14-16(10-13-23(24)28)25-20-9-5-8-19(20)21-15-18(11-12-22(21)26-25)32(29,30)27-17-6-3-2-4-7-17/h5,8,10-15,17,19-20,25-26,28H,2-4,6-7,9H2,1H3,(H,27,29,30)/t19-,20-,25+/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1769.383704 |
| Input SMILES | COc1cc(ccc1O)[C@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)NC1CCCCC1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H30N2O4S/c1-31-24-14-16(10-13-23(24)28)25-20-9-5-8-19(20)21-15-18(11-12-22(21)26-25)32(29,30)27-17-6-3-2-4-7-17/h5,8,10-15,17,19-20,25-26,28H,2-4,6-7,9H2,1H3,(H,27,29,30)/t19-,20-,25+/m0/s1 |
| Total Energy | -1769.356697 |
| Entropy | 2.987825D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1769.355753 |
| Standard InChI Key | InChIKey=NLILIHGYYPBKKV-ZYLNGJIFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@H]24)[S]([O])(=O)NC5CCCCC5 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@@H]1CC=C2)[S@@]([O])(=O)NC1CCCCC1 |
| Gibbs energy | -1769.444835 |
| Thermal correction to Energy | 0.585199 |
| Thermal correction to Enthalpy | 0.586144 |
| Thermal correction to Gibbs energy | 0.497061 |
