GENERAL INFO

Title: Se_2_P_1_2_F_P_1_2_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488029
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4FSe
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
Se1 H4 1.470741
Se1 F2 1.697198
Se1 C3 1.931719
C3 H5 1.089608
C3 H6 1.092520
C3 H7 1.089668

Total SCF energy

Value Units
Total Energy -2540.20319692 Eh
Nuclear Repulsion 213.45883499 Eh
Electronic Energy -2753.66203191 Eh
One Electron Energy -3945.84411318 Eh
Two Electron Energy 1192.18208128 Eh
Potential Energy -5077.81384781 Eh
Kinetic Energy 2537.61065089 Eh
Virial Ratio 2.00102165

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.98418 5.99704 -0.98714
y -1.45054 2.26152 0.81098
z 4.19279 -3.75130 0.44149
μ [Debye] 3.43572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2540.20319692 Eh
Dispersion correction -0.0020901 Eh
Final Single Point Energy -2540.18735113 Eh
Nuclear Repulsion 213.45883499 Eh
Zero point vibrational energy 0.04998043 Eh
Total enthalpy -2540.13200549 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00262425 Eh
Rotational entropy 0.01143916 Eh
Translational entropy 0.01905683 Eh
Final entropy 0.03312024 Eh
Final Gibbs free energy -2540.16512573 Eh

Report data Creative Commons License
This HTML file Creative Commons License