| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)C2Cc3ccccc3C2)C4CC[NH+](CC4)CC5=CC[C@@H]6C[C@H]5C6(C)C |
| Molar mass | 448.2964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71195 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.673458 |
| InChI | InChI=1/C28H38N3O2/c1-27(2)22-9-8-20(24(27)16-22)17-30-12-10-21(11-13-30)28(3)25(32)31(26(33)29-28)23-14-18-6-4-5-7-19(18)15-23/h4-8,21-24,30H,9-17H2,1-3H3,(H,29,33)/t22-,24-,28-/m1/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1394.672432 |
| Input SMILES | O=C1N[C@](C(=O)N1C1Cc2c(C1)cccc2)(C)C1CC[NH+](CC1)CC1=CC[C@@H]2C[C@H]1C2(C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C28H38N3O2/c1-27(2)22-9-8-20(24(27)16-22)17-30-12-10-21(11-13-30)28(3)25(32)31(26(33)29-28)23-14-18-6-4-5-7-19(18)15-23/h4-8,21-24,30H,9-17H2,1-3H3,(H,29,33)/t22-,24-,28-/m1/s1 |
| Total Energy | -1394.644628 |
| Entropy | 2.993426D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1394.643684 |
| Standard InChI Key | InChIKey=JYYHSKIOSOZJKV-MBEZDYHHSA-N |
| Final Isomeric SMILES | CC1(C)[C@@H]2CC=C(C[NH]3CC[C@H](CC3)[C@@]4(C)NC(=O)N(C5C[C]6[CH][CH][CH][CH][C]6C5)C4=O)[C@H]1C2 |
| SMILES | O=C1N[C@](C(=O)N1[C@@H]1C[C]2[C]([CH][CH][CH][CH]2)C1)(C)[C@@H]1CC[NH](CC1)CC1=CC[C@@H]2C[C@H]1C2(C)C |
| Gibbs energy | -1394.732933 |
| Thermal correction to Energy | 0.701261 |
| Thermal correction to Enthalpy | 0.702205 |
| Thermal correction to Gibbs energy | 0.612957 |
