| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)Nc1ccc(c(c1)C(=O)NC[C@@H]2CCCO2)N3CCC(CC3)Cc4ccccc4 |
| Molar mass | 492.31004 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70815 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.709216 |
| InChI | InChI=1/C29H40N4O3/c1-2-3-15-30-29(35)32-24-11-12-27(26(20-24)28(34)31-21-25-10-7-18-36-25)33-16-13-23(14-17-33)19-22-8-5-4-6-9-22/h4-6,8-9,11-12,20,23,25H,2-3,7,10,13-19,21H2,1H3,(H,31,34)(H2,30,32,35)/t25-/m0/s1/f/h30-32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1563.200367 |
| Input SMILES | CCCCNC(=O)Nc1ccc(c(c1)C(=O)NC[C@@H]1CCCO1)N1CCC(CC1)Cc1ccccc1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C29H40N4O3/c1-2-3-15-30-29(35)32-24-11-12-27(26(20-24)28(34)31-21-25-10-7-18-36-25)33-16-13-23(14-17-33)19-22-8-5-4-6-9-22/h4-6,8-9,11-12,20,23,25H,2-3,7,10,13-19,21H2,1H3,(H,31,34)(H2,30,32,35)/t25-/m0/s1 |
| Total Energy | -1563.166448 |
| Entropy | 3.681972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1563.165504 |
| Standard InChI Key | InChIKey=PQEUHRTZTGUUQL-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCCNC(=O)Nc1ccc(N2CC[C@H](CC2)Cc3ccccc3)c(c1)C(=O)NC[C@@H]4CCCO4 |
| SMILES | CCCCNC(=O)Nc1ccc(c(c1)C(=O)NC[C@@H]1CCCO1)N1CC[C@H](CC1)Cc1ccccc1 |
| Gibbs energy | -1563.275282 |
| Thermal correction to Energy | 0.743135 |
| Thermal correction to Enthalpy | 0.744079 |
| Thermal correction to Gibbs energy | 0.634301 |
