GENERAL INFO

Title: Se_9_P_1_9_F_1_P_1_9_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488254
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.680371
Se2 F3 1.680718
Se2 C4 1.908274
C4 H5 1.092247
C4 H6 1.092811
C4 H7 1.093946

Total SCF energy

Value Units
Total Energy -2639.25248662 Eh
Nuclear Repulsion 327.81330728 Eh
Electronic Energy -2967.06579390 Eh
One Electron Energy -4309.36282441 Eh
Two Electron Energy 1342.29703051 Eh
Potential Energy -5275.24416821 Eh
Kinetic Energy 2635.99168159 Eh
Virial Ratio 2.00123703

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.48572 6.09466 -1.39106
y 0.85960 -1.06112 -0.20152
z -3.51435 3.97498 0.46063
μ [Debye] 3.75967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2639.25248662 Eh
Dispersion correction -0.00217106 Eh
Final Single Point Energy -2639.23523931 Eh
Nuclear Repulsion 327.81330728 Eh
Zero point vibrational energy 0.04336667 Eh
Total enthalpy -2639.18570547 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00396893 Eh
Rotational entropy 0.01204472 Eh
Translational entropy 0.01926435 Eh
Final entropy 0.035278 Eh
Final Gibbs free energy -2639.22098347 Eh

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