| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCN(CC1)c2ccc(cc2)NC(=O)/C=C/c3ccc(o3)c4ccc(cc4Cl)Cl |
| Molar mass | 470.14021 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35302 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.508732 |
| InChI | InChI=1/C25H26Cl2N3O2/c1-2-29-13-15-30(16-14-29)20-6-4-19(5-7-20)28-25(31)12-9-21-8-11-24(32-21)22-10-3-18(26)17-23(22)27/h3-12,17,29H,2,13-16H2,1H3,(H,28,31)/f/h28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2193.158019 |
| Input SMILES | CC[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)/C=C/c1ccc(o1)c1ccc(cc1Cl)Cl |
| Number of orbitals | 540 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H26Cl2N3O2/c1-2-29-13-15-30(16-14-29)20-6-4-19(5-7-20)28-25(31)12-9-21-8-11-24(32-21)22-10-3-18(26)17-23(22)27/h3-12,17,29H,2,13-16H2,1H3,(H,28,31) |
| Total Energy | -2193.130457 |
| Entropy | 3.128727D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2193.129513 |
| Standard InChI Key | InChIKey=MOLDDDIKJPWXAE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH]1CCN(CC1)[C]2[CH][CH][C]([CH][CH]2)NC(=O)C=Cc3oc(cc3)[C]4[CH][CH][C](Cl)[CH][C]4Cl |
| SMILES | CC[NH]1CCN(CC1)[C]1[CH][CH][C]([CH][CH]1)NC(=O)/C=[CH][C]1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2193.222796 |
| Thermal correction to Energy | 0.536293 |
| Thermal correction to Enthalpy | 0.537238 |
| Thermal correction to Gibbs energy | 0.443955 |
