| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[C@H]1NC(=O)[C@@]2(Cn3c4ccoc4cc3C(=O)N2Cc5ccccc5Br)C |
| Molar mass | 497.1314 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57344 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.535167 |
| InChI | InChI=1/C25H28BrN3O3/c1-16-7-3-6-10-19(16)27-24(31)25(2)15-28-20-11-12-32-22(20)13-21(28)23(30)29(25)14-17-8-4-5-9-18(17)26/h4-5,8-9,11-13,16,19H,3,6-7,10,14-15H2,1-2H3,(H,27,31)/t16-,19+,25-/m0/s1/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3920.299714 |
| Input SMILES | C[C@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(C(=O)N1Cc1ccccc1Br)cc1c2cco1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H28BrN3O3/c1-16-7-3-6-10-19(16)27-24(31)25(2)15-28-20-11-12-32-22(20)13-21(28)23(30)29(25)14-17-8-4-5-9-18(17)26/h4-5,8-9,11-13,16,19H,3,6-7,10,14-15H2,1-2H3,(H,27,31)/t16-,19+,25-/m0/s1 |
| Total Energy | -3920.2731 |
| Entropy | 2.918933D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3920.272155 |
| Standard InChI Key | InChIKey=ITWURIDAKTVCSF-WEVXLUSXSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@H]1NC(=O)[C@]2(C)CN3[C]([CH][C]4OC=C[C]34)C(=O)N2C[C]5[CH][CH][CH][CH][C]5Br |
| SMILES | C[C@H]1CCCC[C@H]1[NH][C](=O)[C@]1(C)C[N@@]2[C]([CH][C]3[C]2[CH]=CO3)C(=O)N1C[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3920.359183 |
| Thermal correction to Energy | 0.561782 |
| Thermal correction to Enthalpy | 0.562726 |
| Thermal correction to Gibbs energy | 0.475698 |
