| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(cc(c4)Cl)Cl)N5CCCCC5 |
| Molar mass | 529.21371 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51223 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.651501 |
| InChI | InChI=1/C28H35Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24H,1,4-5,8-13,17-19,31H2,(H,32,35)/t24-/m0/s1/f/h32H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2366.364185 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24H,1,4-5,8-13,17-19,31H2,(H,32,35)/t24-/m0/s1 |
| Total Energy | -2366.333833 |
| Entropy | 3.234982D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2366.332888 |
| Standard InChI Key | InChIKey=CUPWUXAEJVKZCL-DEOSSOPVSA-N |
| Final Isomeric SMILES | Clc1cc(Cl)cc(c1)C(=O)N2C[C@@H](C(=O)NCc3ccccc3N4CCCCC4)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 |
| Gibbs energy | -2366.429339 |
| Thermal correction to Energy | 0.681853 |
| Thermal correction to Enthalpy | 0.682797 |
| Thermal correction to Gibbs energy | 0.586346 |
