GENERAL INFO

Title: Se_10_P_1_10_O_P_1_10_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487780
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FOSe
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 Se2 1.755850
Se2 C3 1.919631
Se2 O9 1.598165
C3 C4 1.386157
C3 C8 1.388622
C4 H10 1.082747
C4 C5 1.386398
C5 C6 1.387739
C5 H11 1.081653
C6 H12 1.081962
C6 C7 1.388263
C7 H13 1.081672
C7 C8 1.386143
C8 H14 1.083969

Total SCF energy

Value Units
Total Energy -2806.26759438 Eh
Nuclear Repulsion 715.48854679 Eh
Electronic Energy -3521.75614116 Eh
One Electron Energy -5319.59028851 Eh
Two Electron Energy 1797.83414735 Eh
Potential Energy -5607.98070785 Eh
Kinetic Energy 2801.71311348 Eh
Virial Ratio 2.00162561

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.86049 24.38889 -1.47160
y 4.12094 -4.85705 -0.73611
z 2.72496 -3.08003 -0.35506
μ [Debye] 4.27864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2806.26759438 Eh
Dispersion correction -0.00845816 Eh
Final Single Point Energy -2806.2518783 Eh
Nuclear Repulsion 715.48854679 Eh
Zero point vibrational energy 0.09922066 Eh
Total enthalpy -2806.14365716 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00885901 Eh
Rotational entropy 0.01413626 Eh
Translational entropy 0.01978818 Eh
Final entropy 0.04278345 Eh
Final Gibbs free energy -2806.18644062 Eh

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