GENERAL INFO

Title: C_38_P_1_38_F_1_P_1_38_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487151
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11FP
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
C1 H8 1.084891
C1 F2 1.307477
C1 P3 1.650015
P3 C4 1.811698
P3 C6 1.812380
C4 H9 1.091747
C4 H10 1.092049
C4 C5 1.529135
C5 H12 1.088247
C5 H11 1.088397
C5 H13 1.088881
C6 C7 1.525341
C6 H14 1.092585
C6 H15 1.092400
C7 H18 1.088815
C7 H17 1.088717
C7 H16 1.088008

Total SCF energy

Value Units
Total Energy -637.03750297 Eh
Nuclear Repulsion 388.12080414 Eh
Electronic Energy -1025.15830712 Eh
One Electron Energy -1632.64990933 Eh
Two Electron Energy 607.49160221 Eh
Potential Energy -1271.39535645 Eh
Kinetic Energy 634.35785348 Eh
Virial Ratio 2.00422419

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.53205 -3.05044 0.48161
y -10.70330 9.89299 -0.81030
z -4.45056 4.29323 -0.15733
μ [Debye] 2.42910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -637.03750297 Eh
Dispersion correction -0.00879408 Eh
Final Single Point Energy -637.02271585 Eh
Nuclear Repulsion 388.12080414 Eh

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