| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(C)c(=O)[nH]nc1Cc5ccc(F)c(C(=O)N4CCN(C(=O)C3(NCC2CC2)CCC3)CC4)c5 |
| Molar mass | 495.26457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60202 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.631557 |
| InChI | InChI=1/C27H34FN5O3/c1-17-18(2)24(34)31-30-23(17)15-20-6-7-22(28)21(14-20)25(35)32-10-12-33(13-11-32)26(36)27(8-3-9-27)29-16-19-4-5-19/h6-7,14,19,29H,3-5,8-13,15-16H2,1-2H3,(H,31,34)/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1637.817376 |
| Input SMILES | O=C(c1cc(ccc1F)Cc1n[nH]c(=O)c(c1C)C)N1CCN(CC1)C(=O)C1(NCC2CC2)CCC1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H34FN5O3/c1-17-18(2)24(34)31-30-23(17)15-20-6-7-22(28)21(14-20)25(35)32-10-12-33(13-11-32)26(36)27(8-3-9-27)29-16-19-4-5-19/h6-7,14,19,29H,3-5,8-13,15-16H2,1-2H3,(H,31,34) |
| Total Energy | -1637.784623 |
| Entropy | 3.544223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.783678 |
| Standard InChI Key | InChIKey=FEUHRBBJDRJRJT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(C)C(=NNC1=O)Cc2ccc(F)c(c2)C(=O)N3CCN(CC3)C(=O)C4(CCC4)NCC5CC5 |
| SMILES | O=C(c1cc(ccc1F)Cc1n[nH]c(=O)c(c1C)C)N1CCN(CC1)C(=O)C1(NCC2CC2)CCC1 |
| Gibbs energy | -1637.889349 |
| Thermal correction to Energy | 0.664311 |
| Thermal correction to Enthalpy | 0.665255 |
| Thermal correction to Gibbs energy | 0.559584 |
