| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)c(c([nH]2)c3ccc4ccccc4n3)CCCC(=O)NNC(=O)c5ccc(cc5)Cl |
| Molar mass | 496.1666 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.2605 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.521054 |
| InChI | InChI=1/C29H29ClN4O2/c1-18-9-15-25-23(17-18)22(28(32-25)26-16-12-19-5-2-3-7-24(19)31-26)6-4-8-27(35)33-34-29(36)20-10-13-21(30)14-11-20/h2-3,5,7,9-17,19,24,26,31-32H,4,6,8H2,1H3,(H,33,35)(H,34,36)/t19-,24+,26+/m0/s1/f/h33-34H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1939.265502 |
| Input SMILES | O=C(NNC(=O)c1ccc(cc1)Cl)CCCc1c([nH]c2c1cc(C)cc2)c1ccc2c(n1)cccc2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H29ClN4O2/c1-18-9-15-25-23(17-18)22(28(32-25)26-16-12-19-5-2-3-7-24(19)31-26)6-4-8-27(35)33-34-29(36)20-10-13-21(30)14-11-20/h2-3,5,7,9-17,19,24,26,31-32H,4,6,8H2,1H3,(H,33,35)(H,34,36)/t19-,24+,26+/m0/s1 |
| Total Energy | -1939.235936 |
| Entropy | 3.314808D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1939.234992 |
| Standard InChI Key | InChIKey=KMQOIAAVORFSAE-YQIFXUADSA-N |
| Final Isomeric SMILES | Cc1ccc2[nH]c([C@@H]3N[C@@H]4C=CC=C[C@H]4C=C3)c(CCCC(=O)NNC(=O)c5ccc(Cl)cc5)c2c1 |
| SMILES | O=C(NNC(=O)c1ccc(cc1)Cl)CCCc1c([nH]c2c1cc(C)cc2)[C@H]1C=C[C@H]2[C@H](N1)C=CC=C2 |
| Gibbs energy | -1939.333823 |
| Thermal correction to Energy | 0.550621 |
| Thermal correction to Enthalpy | 0.551565 |
| Thermal correction to Gibbs energy | 0.452734 |
