GENERAL INFO

Title: C_37_P_1_37_F_1_P_1_37_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487138
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FP2
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 C2 1.314419
C2 P6 1.754480
C2 P3 1.753028
P3 C5 1.830628
P3 C4 1.827895
C4 H10 1.087711
C4 H11 1.089151
C4 H9 1.088305
C5 H12 1.088954
C5 H14 1.089857
C5 H13 1.086268
P6 C8 1.829725
P6 C7 1.828972
C7 H16 1.087556
C7 H17 1.089053
C7 H15 1.088412
C8 H20 1.089864
C8 H18 1.086492
C8 H19 1.088911

Total SCF energy

Value Units
Total Energy -978.61178198 Eh
Nuclear Repulsion 568.83298266 Eh
Electronic Energy -1547.44476464 Eh
One Electron Energy -2464.36244486 Eh
Two Electron Energy 916.91768022 Eh
Potential Energy -1953.98264605 Eh
Kinetic Energy 975.37086406 Eh
Virial Ratio 2.00332275

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22725 1.11803 -0.10923
y 6.01631 -5.40964 0.60667
z -3.19572 2.86725 -0.32846
μ [Debye] 1.77537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -978.61178198 Eh
Dispersion correction -0.01128012 Eh
Final Single Point Energy -978.60308582 Eh
Nuclear Repulsion 568.83298266 Eh
Zero point vibrational energy 0.16585348 Eh
Total enthalpy -978.42387068 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01730119 Eh
Rotational entropy 0.01411195 Eh
Translational entropy 0.01947443 Eh
Final entropy 0.05088757 Eh
Final Gibbs free energy -978.47475825 Eh

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