| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)CCNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)[C@H](C(C)C)Oc4ccccc4)C |
| Molar mass | 492.32262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54133 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.73664 |
| InChI | InChI=1/C30H42N3O3/c1-21(2)27(36-25-8-6-5-7-9-25)29(35)33-19-26(30(20-33)13-16-31-17-14-30)28(34)32-15-12-24-18-22(3)10-11-23(24)4/h5-11,18,21,26-27H,12-17,19-20,31H2,1-4H3,(H,32,34)/t26-,27-/m0/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1547.547277 |
| Input SMILES | CC([C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1cc(C)ccc1C)Oc1ccccc1)C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C30H42N3O3/c1-21(2)27(36-25-8-6-5-7-9-25)29(35)33-19-26(30(20-33)13-16-31-17-14-30)28(34)32-15-12-24-18-22(3)10-11-23(24)4/h5-11,18,21,26-27H,12-17,19-20,31H2,1-4H3,(H,32,34)/t26-,27-/m0/s1 |
| Total Energy | -1547.513268 |
| Entropy | 3.639510D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1547.512324 |
| Standard InChI Key | InChIKey=FKTLFHOXZUFZHP-SVBPBHIXSA-N |
| Final Isomeric SMILES | CC(C)[C@H](Oc1ccccc1)C(=O)N2C[C@@H](C(=O)NCCc3cc(C)ccc3C)C4(CC[NH2]CC4)C2 |
| SMILES | CC([C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1cc(C)ccc1C)Oc1ccccc1)C |
| Gibbs energy | -1547.620836 |
| Thermal correction to Energy | 0.770649 |
| Thermal correction to Enthalpy | 0.771594 |
| Thermal correction to Gibbs energy | 0.663081 |
