| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1Cl)N2C(=O)[C@@H]3[C@@H]4CCC[NH+]4[C@]5([C@@H]3C2=O)c6ccc(c(c6NC5=O)C)Cl |
| Molar mass | 470.10382 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17289 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.460278 |
| InChI | InChI=1/C24H22Cl2N3O3/c1-11-14(25)5-3-6-16(11)29-21(30)18-17-7-4-10-28(17)24(19(18)22(29)31)13-8-9-15(26)12(2)20(13)27-23(24)32/h3,5-6,8-9,17-19,28H,4,7,10H2,1-2H3,(H,27,32)/t17-,18+,19-,24-/m0/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2227.942466 |
| Input SMILES | Clc1cccc(c1C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH+]3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)Cl |
| Number of orbitals | 532 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C24H22Cl2N3O3/c1-11-14(25)5-3-6-16(11)29-21(30)18-17-7-4-10-28(17)24(19(18)22(29)31)13-8-9-15(26)12(2)20(13)27-23(24)32/h3,5-6,8-9,17-19,28H,4,7,10H2,1-2H3,(H,27,32)/t17-,18+,19-,24-/m0/s1 |
| Total Energy | -2227.91682 |
| Entropy | 2.831427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2227.915876 |
| Standard InChI Key | InChIKey=VZPKZQDLBLNDLS-YDLHNXBPSA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][CH][C]1N2C(=O)[C@@H]3[C@@H]4CCC[NH]4[C@@]5([C]6[CH][CH][C](Cl)[C](C)[C]6NC5=O)[C@@H]3C2=O |
| SMILES | O=C1N([C]2[CH][CH][CH][C]([C]2C)Cl)C(=O)[C@@H]2[C@H]1[C@@H]1CCC[N@@H]1[C@@]12C(=O)N[C]2[C]1[CH][CH][C]([C]2C)Cl |
| Gibbs energy | -2228.000295 |
| Thermal correction to Energy | 0.485925 |
| Thermal correction to Enthalpy | 0.486869 |
| Thermal correction to Gibbs energy | 0.40245 |
