| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc1ccccc1)cc23)cn4 |
| Molar mass | 487.25834 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82787 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.621274 |
| InChI | InChI=1/C28H35N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,24,30,34H,2,5-6,9-10,14,16,19-20H2,(H2,29,36)(H,31,35)/t24-/m1/s1/f/h31H,29H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1575.784469 |
| Input SMILES | OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCCCCc1ccccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H35N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,24,30,34H,2,5-6,9-10,14,16,19-20H2,(H2,29,36)(H,31,35)/t24-/m1/s1 |
| Total Energy | -1575.751648 |
| Entropy | 3.680999D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1575.750704 |
| Standard InChI Key | InChIKey=TZIIQBRWMQRFGZ-XMMPIXPASA-N |
| Final Isomeric SMILES | NC(=O)C1=CN(CN1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc23 |
| SMILES | OC[C@H](N1CNC(=C1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCCCCc1ccccc1 |
| Gibbs energy | -1575.860453 |
| Thermal correction to Energy | 0.654095 |
| Thermal correction to Enthalpy | 0.655039 |
| Thermal correction to Gibbs energy | 0.54529 |
