| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[NH+](CCCc1ccccc1)Cc2c(nn(c2N3CC[NH+](CC3)CC)c4ccc(cc4)F)C |
| Molar mass | 493.35807 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69644 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.763263 |
| InChI | InChI=1/C30H44FN5/c1-5-24(3)35(18-10-13-26-11-8-7-9-12-26)23-29-25(4)32-36(28-16-14-27(31)15-17-28)30(29)34-21-19-33(6-2)20-22-34/h7-9,11-12,14-17,24,33,35H,5-6,10,13,18-23H2,1-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1532.07396 |
| Input SMILES | CC[C@@H]([NH+](Cc1c(C)nn(c1N1CC[NH+](CC1)CC)c1ccc(cc1)F)CCCc1ccccc1)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 495 |
| Standard InChI | InChI=1S/C30H44FN5/c1-5-24(3)35(18-10-13-26-11-8-7-9-12-26)23-29-25(4)32-36(28-16-14-27(31)15-17-28)30(29)34-21-19-33(6-2)20-22-34/h7-9,11-12,14-17,24,33,35H,5-6,10,13,18-23H2,1-4H3/t24-/m0/s1 |
| Total Energy | -1532.039671 |
| Entropy | 3.593024D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1532.038726 |
| Standard InChI Key | InChIKey=MQFNRBFPRYNQDZ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC[C@H](C)[NH](CCC[C]1[CH][CH][CH][CH][CH]1)C[C]2[C](C)[N]N([C]3[CH][CH][C](F)[CH][CH]3)[C]2N4CC[NH](CC)CC4 |
| SMILES | CC[C@@H]([NH](C[C]1[C]([N][N@]([C]1N1CC[NH](CC1)CC)[C]1[CH][CH][C]([CH][CH]1)F)C)CCC[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1532.145852 |
| Thermal correction to Energy | 0.797553 |
| Thermal correction to Enthalpy | 0.798497 |
| Thermal correction to Gibbs energy | 0.691371 |
