Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCCCn1c(=O)c2ccc(cc2[nH]c1=O)C(=O)N3CCN(CC3)c4ccc(cc4)Cl |
Molar mass | 454.17717 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.42786 |
Number of basis functions | 538 |
Zero Point Vibrational Energy | 0.522389 |
InChI | InChI=1/C24H27ClN4O3/c1-2-3-4-11-29-23(31)20-10-5-17(16-21(20)26-24(29)32)22(30)28-14-12-27(13-15-28)19-8-6-18(25)7-9-19/h5-10,16H,2-4,11-15H2,1H3,(H,26,32)/f/h26H |
Number of occupied orbitals | 120 |
Energy at 0K | -1825.991836 |
Input SMILES | CCCCCn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)N1CCN(CC1)c1ccc(cc1)Cl |
Number of orbitals | 538 |
Number of virtual orbitals | 418 |
Standard InChI | InChI=1S/C24H27ClN4O3/c1-2-3-4-11-29-23(31)20-10-5-17(16-21(20)26-24(29)32)22(30)28-14-12-27(13-15-28)19-8-6-18(25)7-9-19/h5-10,16H,2-4,11-15H2,1H3,(H,26,32) |
Total Energy | -1825.964407 |
Entropy | 3.070837D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1825.963463 |
Standard InChI Key | InChIKey=KYMUIWNGQSOTHS-UHFFFAOYSA-N |
Final Isomeric SMILES | CCCCCN1C(=O)N[C]2[CH][C]([CH][CH][C]2C1=O)C(=O)N3CCN(CC3)[C]4[CH][CH][C](Cl)[CH][CH]4 |
SMILES | CCCCCN1C(=O)N[C]2[C]([CH][CH][C]([CH]2)C(=O)N2CC[N@](CC2)[C]2[CH][CH][C]([CH][CH]2)Cl)C1=O |
Gibbs energy | -1826.05502 |
Thermal correction to Energy | 0.549817 |
Thermal correction to Enthalpy | 0.550762 |
Thermal correction to Gibbs energy | 0.459205 |