GENERAL INFO

Title: C_36_P_1_36_F_1_P_1_36_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487126
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4FP2
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
P1 C2 1.775345
P1 H5 1.404536
P1 H6 1.406370
C2 P4 1.775120
C2 F3 1.293157
P4 H8 1.406180
P4 H7 1.404555

Total SCF energy

Value Units
Total Energy -821.61963485 Eh
Nuclear Repulsion 211.52746313 Eh
Electronic Energy -1033.14709798 Eh
One Electron Energy -1545.96137473 Eh
Two Electron Energy 512.81427675 Eh
Potential Energy -1641.52405495 Eh
Kinetic Energy 819.90442009 Eh
Virial Ratio 2.00209197

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.21558 -0.16006 0.05552
y 0.21061 -0.15867 0.05194
z -3.25877 2.44763 -0.81113
μ [Debye] 2.07077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -821.61963485 Eh
Dispersion correction -0.00344853 Eh
Final Single Point Energy -821.61431356 Eh
Nuclear Repulsion 211.52746313 Eh
Zero point vibrational energy 0.04568058 Eh
Total enthalpy -821.56211169 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00425265 Eh
Rotational entropy 0.01255089 Eh
Translational entropy 0.01882794 Eh
Final entropy 0.03563149 Eh
Final Gibbs free energy -821.59774318 Eh

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