| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1C(=O)[C@H]2[C@@H]([NH2+][C@@]([C@@H]2C1=O)(CCCNC(=O)N)C(=O)[O-])c3cc(cc(c3Cl)Cl)Cl |
| Molar mass | 518.08905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.854 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.492711 |
| InChI | InChI=1/C21H25Cl3N4O5/c1-2-3-7-28-17(29)13-14(18(28)30)21(19(31)32,5-4-6-26-20(25)33)27-16(13)11-8-10(22)9-12(23)15(11)24/h8-9,13-14,16H,2-7,27H2,1H3,(H3,25,26,33)/t13-,14+,16+,21-/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2779.881617 |
| Input SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2c1cc(Cl)cc(c1Cl)Cl)(CCCNC(=O)N)C(=O)[O-] |
| Number of orbitals | 557 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H25Cl3N4O5/c1-2-3-7-28-17(29)13-14(18(28)30)21(19(31)32,5-4-6-26-20(25)33)27-16(13)11-8-10(22)9-12(23)15(11)24/h8-9,13-14,16H,2-7,27H2,1H3,(H3,25,26,33)/t13-,14+,16+,21-/m1/s1 |
| Total Energy | -2779.850214 |
| Entropy | 3.386181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2779.84927 |
| Standard InChI Key | InChIKey=IDFABALJDGMALN-OAJLEGQYSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C@H]2[C@@H]([NH2][C@](CCCNC(N)=O)([C@@H]2C1=O)C([O])=O)[C]3[CH][C](Cl)[CH][C](Cl)[C]3Cl |
| SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2][C@H]2[C]1[CH][C]([CH][C]([C]1[Cl])Cl)Cl)(CCCNC(=O)N)[C]([O])=O |
| Gibbs energy | -2779.950229 |
| Thermal correction to Energy | 0.524115 |
| Thermal correction to Enthalpy | 0.525059 |
| Thermal correction to Gibbs energy | 0.4241 |
