GENERAL INFO

Title: Se_9_P_1_9_O_P_1_9_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488260
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FOSe
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 1.758006
Se2 O4 1.595396
Se2 C3 1.946411
C3 H6 1.089758
C3 H7 1.089436
C3 H5 1.089918

Total SCF energy

Value Units
Total Energy -2614.95610576 Eh
Nuclear Repulsion 311.45537843 Eh
Electronic Energy -2926.41148418 Eh
One Electron Energy -4258.04863011 Eh
Two Electron Energy 1331.63714592 Eh
Potential Energy -5226.85917172 Eh
Kinetic Energy 2611.90306596 Eh
Virial Ratio 2.00116889

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.14422 5.94629 -1.19792
y 0.17768 0.05579 0.23347
z 4.03073 -4.78200 -0.75127
μ [Debye] 3.64280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2614.95610576 Eh
Dispersion correction -0.00230698 Eh
Final Single Point Energy -2614.94187868 Eh
Nuclear Repulsion 311.45537843 Eh
Zero point vibrational energy 0.04383853 Eh
Total enthalpy -2614.89192491 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0038264 Eh
Rotational entropy 0.01200672 Eh
Translational entropy 0.0192318 Eh
Final entropy 0.03506492 Eh
Final Gibbs free energy -2614.92698983 Eh

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