GENERAL INFO

Title: Se_38_P_1_38_F_P_1_38_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488138
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PSe
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 0

Bond distances

Atom1 Atom2 Distance
Se1 P4 2.327069
Se1 F2 1.843320
Se1 H9 1.457738
Se1 F3 1.833439
P4 C7 1.851853
P4 C5 1.853563
C5 C6 1.520807
C5 H10 1.095061
C5 H11 1.088951
C6 H12 1.090233
C6 H14 1.089284
C6 H13 1.090454
C7 H15 1.089649
C7 H16 1.095436
C7 C8 1.523322
C8 H17 1.090090
C8 H18 1.090152
C8 H19 1.087100

Total SCF energy

Value Units
Total Energy -3099.42261360 Eh
Nuclear Repulsion 860.43201503 Eh
Electronic Energy -3959.85462863 Eh
One Electron Energy -6021.41782016 Eh
Two Electron Energy 2061.56319153 Eh
Potential Energy -6194.09772650 Eh
Kinetic Energy 3094.67511290 Eh
Virial Ratio 2.00153409

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.31759 2.08593 -0.23167
y -28.09125 27.22141 -0.86984
z -4.47961 4.27204 -0.20756
μ [Debye] 2.34806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3099.4226136 Eh
Dispersion correction -0.01089288 Eh
Final Single Point Energy -3099.39657867 Eh
Nuclear Repulsion 860.43201503 Eh

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