| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CCCC)S(=O)(=O)c1ccc(cc1)NC(=O)[C@@H]2CCCN(C2)C(=O)c3ccc(cc3)F |
| Molar mass | 517.24106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46053 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.650947 |
| InChI | InChI=1/C25H40N7O4/c1-13-10-19(31-35-13)22-21(17(5)30-36-22)24(34)32-11-18(25(12-32)6-8-26-9-7-25)23(33)27-14(2)20-15(3)28-29-16(20)4/h10,14-16,18-20,28-29,31H,6-9,11-12,26H2,1-5H3,(H,27,33)/t14-,15-,16+,18+,19+,20-/m0/s1/f/h27H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2002.475876 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)F)CCCC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C25H40N7O4/c1-13-10-19(31-35-13)22-21(17(5)30-36-22)24(34)32-11-18(25(12-32)6-8-26-9-7-25)23(33)27-14(2)20-15(3)28-29-16(20)4/h10,14-16,18-20,28-29,31H,6-9,11-12,26H2,1-5H3,(H,27,33)/t14-,15-,16+,18+,19+,20-/m0/s1 |
| Total Energy | -2002.441831 |
| Entropy | 3.644776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2002.440887 |
| Standard InChI Key | InChIKey=SMKWFXLFBIIDNR-VBQNUUEISA-N |
| Final Isomeric SMILES | CCCCN(CCCC)[S](O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(C2)C(=O)c3ccc(F)cc3)cc1 |
| SMILES | CCCCN([S@@](=O)(c1ccc(cc1)NC(=O)[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)F)O)CCCC |
| Gibbs energy | -2002.549556 |
| Thermal correction to Energy | 0.684992 |
| Thermal correction to Enthalpy | 0.685936 |
| Thermal correction to Gibbs energy | 0.577267 |
