| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)NC(=O)Cn1c(=O)c2c(nc1c3ccc(cc3)C(F)(F)F)C[NH+](CC2)Cc4ccccc4 |
| Molar mass | 499.23209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39359 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584331 |
| InChI | InChI=1/C27H32F3N4O2/c1-3-18(2)31-24(35)17-34-25(20-9-11-21(12-10-20)27(28,29)30)32-23-16-33(14-13-22(23)26(34)36)15-19-7-5-4-6-8-19/h4-12,18,25,32-33H,3,13-17H2,1-2H3,(H,31,35)/t18-,25+/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1705.051063 |
| Input SMILES | CC[C@@H](NC(=O)Cn1c(nc2c(c1=O)CC[NH+](C2)Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H32F3N4O2/c1-3-18(2)31-24(35)17-34-25(20-9-11-21(12-10-20)27(28,29)30)32-23-16-33(14-13-22(23)26(34)36)15-19-7-5-4-6-8-19/h4-12,18,25,32-33H,3,13-17H2,1-2H3,(H,31,35)/t18-,25+/m0/s1 |
| Total Energy | -1705.020077 |
| Entropy | 3.403790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.019133 |
| Standard InChI Key | InChIKey=YRDXCQYYQWPWAZ-AVRWGWEMSA-N |
| Final Isomeric SMILES | CC[C@H](C)NC(=O)CN1[C@@H](NC2=C(CC[NH](Cc3ccccc3)C2)C1=O)c4ccc(cc4)C(F)(F)F |
| SMILES | CC[C@@H](NC(=O)CN1[C@@H](NC2=C(C1=O)CC[NH](C2)Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C |
| Gibbs energy | -1705.120617 |
| Thermal correction to Energy | 0.615317 |
| Thermal correction to Enthalpy | 0.616261 |
| Thermal correction to Gibbs energy | 0.514777 |
