| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)OC)N3c4ccccc4N[C@H](C3=O)C(F)(F)F |
| Molar mass | 461.18005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.16905 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.489709 |
| InChI | InChI=1/C23H24F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,28-29H,9-10,12H2,1-2H3,(H,27,31)/t13-,20+/m0/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1624.996174 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)[C@@H](N1C(=O)[C@@H](Nc2c1cccc2)C(F)(F)F)C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24F3N4O3/c1-13(30-19-6-4-3-5-18(19)29-20(22(30)32)23(24,25)26)21(31)27-10-9-14-12-28-17-8-7-15(33-2)11-16(14)17/h3-8,11,13,20,28-29H,9-10,12H2,1-2H3,(H,27,31)/t13-,20+/m0/s1 |
| Total Energy | -1624.968456 |
| Entropy | 3.029012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1624.967512 |
| Standard InChI Key | InChIKey=BPQBYIFWDWLDSF-RNODOKPDSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCNC(=O)[C@H](C)N3[C]4[CH][CH][CH][CH][C]4N[C@H](C3=O)C(F)(F)F)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CC[NH][C](=O)[C@@H](N1C(=O)[C@@H](N[C]3[C]1[CH][CH][CH][CH]3)C(F)(F)F)C)C[NH]2 |
| Gibbs energy | -1625.057822 |
| Thermal correction to Energy | 0.517427 |
| Thermal correction to Enthalpy | 0.518372 |
| Thermal correction to Gibbs energy | 0.428062 |
