GENERAL INFO

Title: C_10_P_1_10_O_P_1_10_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486796
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5FO
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.342995
C2 C3 1.473254
C2 O9 1.182252
C3 C4 1.393784
C3 C8 1.392956
C4 H10 1.081597
C4 C5 1.383046
C5 C6 1.388446
C5 H11 1.081499
C6 C7 1.387160
C6 H12 1.082075
C7 C8 1.385004
C7 H13 1.081516
C8 H14 1.080485

Total SCF energy

Value Units
Total Energy -443.91025655 Eh
Nuclear Repulsion 405.46938916 Eh
Electronic Energy -849.37964572 Eh
One Electron Energy -1409.11741194 Eh
Two Electron Energy 559.73776623 Eh
Potential Energy -884.74774397 Eh
Kinetic Energy 440.83748741 Eh
Virial Ratio 2.00697030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.90294 8.41663 -1.48631
y -1.93524 2.10898 0.17374
z -1.41752 1.21973 -0.19779
μ [Debye] 3.83671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -443.91025655 Eh
Dispersion correction -0.00775858 Eh
Final Single Point Energy -443.89459508 Eh
Nuclear Repulsion 405.46938916 Eh
Zero point vibrational energy 0.10639125 Eh
Total enthalpy -443.78050642 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00639159 Eh
Rotational entropy 0.01362574 Eh
Translational entropy 0.0191772 Eh
Final entropy 0.03919453 Eh
Final Gibbs free energy -443.81970095 Eh

Report data Creative Commons License
This HTML file Creative Commons License