| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@H]1c2cccc(c2OC)OC)CN3CCN(CC3)c4ccc(nn4)Cl |
| Molar mass | 516.1888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71195 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.568733 |
| InChI | InChI=1/C24H33ClN6O5/c1-4-36-23(32)20-16(14-30-10-12-31(13-11-30)19-9-8-18(25)28-29-19)26-24(33)27-21(20)15-6-5-7-17(34-2)22(15)35-3/h5-9,18-19,21,28-29H,4,10-14H2,1-3H3,(H2,26,27,33)/t18-,19-,21-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2085.594562 |
| Input SMILES | CCOC(=O)C1=C(CN2CCN(CC2)c2ccc(nn2)Cl)NC(=O)N[C@H]1c1cccc(c1OC)OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C24H33ClN6O5/c1-4-36-23(32)20-16(14-30-10-12-31(13-11-30)19-9-8-18(25)28-29-19)26-24(33)27-21(20)15-6-5-7-17(34-2)22(15)35-3/h5-9,18-19,21,28-29H,4,10-14H2,1-3H3,(H2,26,27,33)/t18-,19-,21-/m0/s1 |
| Total Energy | -2085.562503 |
| Entropy | 3.398021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2085.561558 |
| Standard InChI Key | InChIKey=KVGBCPWSGFGRMI-ZJOUEHCJSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN(CC2)[C@@H]3NN[C@H](Cl)C=C3)NC(=O)N[C@H]1c4cccc(OC)c4OC |
| SMILES | CCOC(=O)C1=C(CN2CCN(CC2)[C@@H]2NN[C@@H](C=C2)Cl)NC(=O)N[C@H]1c1cccc(c1OC)OC |
| Gibbs energy | -2085.66287 |
| Thermal correction to Energy | 0.600793 |
| Thermal correction to Enthalpy | 0.601737 |
| Thermal correction to Gibbs energy | 0.500426 |
