GENERAL INFO

Title: C_37_P_1_37_F_1_P_1_37_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487139
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12FP2
Calculation type: Geometry optimization
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 1.314420
C2 P6 1.754479
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 -978.61099663 Eh
Nuclear Repulsion 568.53439080 Eh
Electronic Energy -1547.14538743 Eh
One Electron Energy -2463.75813059 Eh
Two Electron Energy 916.61274316 Eh
Potential Energy -1954.00572633 Eh
Kinetic Energy 975.39472969 Eh
Virial Ratio 2.00329740

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22725 1.11798 -0.10928
y 6.01631 -5.40954 0.60677
z -3.19572 2.86730 -0.32842
μ [Debye] 1.77557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -978.61099663 Eh
Dispersion correction -0.01128012 Eh
Final Single Point Energy -978.60308577 Eh
Nuclear Repulsion 568.5343908 Eh

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