| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)F)CN3CC[NH+](CC3)Cc4ccc5c(c4)OCO5 |
| Molar mass | 497.22002 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11767 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.589566 |
| InChI | InChI=1/C26H30FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24,30H,2,9-12,14-16H2,1H3,(H2,28,29,33)/t24-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1692.808165 |
| Input SMILES | CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccc(cc1)F |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H30FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24,30H,2,9-12,14-16H2,1H3,(H2,28,29,33)/t24-/m0/s1 |
| Total Energy | -1692.778004 |
| Entropy | 3.305316D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1692.77706 |
| Standard InChI Key | InChIKey=YCVVJZRVEJMQIW-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)C[C]3[CH][CH][C]4OCO[C]4[CH]3)NC(=O)N[C@H]1[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | CCOC(=O)C1=C(CN2CC[NH](CC2)C[C]2[CH][CH][C]3[C]([CH]2)OCO3)NC(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1692.875608 |
| Thermal correction to Energy | 0.619728 |
| Thermal correction to Enthalpy | 0.620672 |
| Thermal correction to Gibbs energy | 0.522124 |
