| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)N1CCC[NH+](CC1)CC2=C([C@H](NC(=O)N2CC=C)c3cccc(c3)F)C(=O)OCC |
| Molar mass | 502.28296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79059 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.673373 |
| InChI | InChI=1/C26H39FN5O4/c1-4-11-28-25(34)31-14-8-13-30(15-16-31)18-21-22(24(33)36-6-3)23(19-9-7-10-20(27)17-19)29-26(35)32(21)12-5-2/h5,7,9-10,17,23-24,30,33H,2,4,6,8,11-16,18H2,1,3H3,(H,28,34)(H,29,35)/t23-,24+/m1/s1/f/h28-29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1676.422109 |
| Input SMILES | CCCNC(=O)N1CCC[NH+](CC1)CC1=C(C(=O)OCC)[C@H](NC(=O)N1CC=C)c1cccc(c1)F |
| Number of orbitals | 614 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C26H39FN5O4/c1-4-11-28-25(34)31-14-8-13-30(15-16-31)18-21-22(24(33)36-6-3)23(19-9-7-10-20(27)17-19)29-26(35)32(21)12-5-2/h5,7,9-10,17,23-24,30,33H,2,4,6,8,11-16,18H2,1,3H3,(H,28,34)(H,29,35)/t23-,24+/m1/s1 |
| Total Energy | -1676.388197 |
| Entropy | 3.530907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1676.387252 |
| Standard InChI Key | InChIKey=SEHWXZJZTZJNSO-RPWUZVMVSA-N |
| Final Isomeric SMILES | CCCNC(=O)N1CCC[NH](CC1)CC2=C([C@@H](O)OCC)[C@H](NC(=O)N2CC=C)c3cccc(F)c3 |
| SMILES | CCCNC(=O)N1CCC[NH](CC1)CC1=C([C@H](OCC)O)[C@H](NC(=O)N1CC=C)c1cccc(c1)F |
| Gibbs energy | -1676.492526 |
| Thermal correction to Energy | 0.707285 |
| Thermal correction to Enthalpy | 0.708229 |
| Thermal correction to Gibbs energy | 0.602955 |
