| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/2\CCC[C@@H](C2=O)[C@]3(c4ccccc4N(C3=O)Cc5cccc6c5cccc6)O |
| Molar mass | 473.19909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07793 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.551684 |
| InChI | InChI=1/C32H29NO3/c34-30-24(20-22-10-2-1-3-11-22)14-9-18-28(30)32(36)27-17-6-7-19-29(27)33(31(32)35)21-25-15-8-13-23-12-4-5-16-26(23)25/h1-8,10-13,15-17,19-20,23,26,28,36H,9,14,18,21H2/b24-20+/t23-,26-,28+,32+/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1506.025257 |
| Input SMILES | O=C1/C(=C/c2ccccc2)/CCC[C@@H]1[C@]1(O)C(=O)N(c2c1cccc2)Cc1cccc2c1cccc2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C32H29NO3/c34-30-24(20-22-10-2-1-3-11-22)14-9-18-28(30)32(36)27-17-6-7-19-29(27)33(31(32)35)21-25-15-8-13-23-12-4-5-16-26(23)25/h1-8,10-13,15-17,19-20,23,26,28,36H,9,14,18,21H2/b24-20+/t23-,26-,28+,32+/m1/s1 |
| Total Energy | -1505.998001 |
| Entropy | 2.976924D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1505.997057 |
| Standard InChI Key | InChIKey=DCFJNAGISDZRMD-AILGWGOKSA-N |
| Final Isomeric SMILES | O[C@@]1([C@H]2CCCC(=C\c3ccccc3)/C2=O)C(=O)N(CC4=CC=C[C@H]5C=CC=C[C@@H]45)c6ccccc16 |
| SMILES | O=C1/C(=C/c2ccccc2)/CCC[C@@H]1[C@@]1(O)c2ccccc2N(C1=O)CC1=CC=C[C@@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -1506.085814 |
| Thermal correction to Energy | 0.57894 |
| Thermal correction to Enthalpy | 0.579884 |
| Thermal correction to Gibbs energy | 0.491127 |
