GENERAL INFO

Title: Se_20_P_1_20_F_1_P_1_20_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487907
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Se
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
N1 H9 1.014393
N1 C7 1.473023
N1 Se2 1.736216
Se2 F3 1.736705
Se2 N4 1.738873
N4 H10 1.015742
N4 C5 1.480500
C5 H11 1.089202
C5 H12 1.091093
C5 C6 1.514362
C6 H15 1.088556
C6 H14 1.092330
C6 H13 1.090237
C7 H17 1.089389
C7 H16 1.091280
C7 C8 1.517604
C8 H18 1.088709
C8 H19 1.089940
C8 H20 1.089032

Total SCF energy

Value Units
Total Energy -2768.40300181 Eh
Nuclear Repulsion 745.01477579 Eh
Electronic Energy -3513.41777759 Eh
One Electron Energy -5308.22365059 Eh
Two Electron Energy 1794.80587299 Eh
Potential Energy -5532.33489384 Eh
Kinetic Energy 2763.93189204 Eh
Virial Ratio 2.00161766

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.43925 -3.13460 0.30465
y -12.03694 11.15088 -0.88605
z -10.43859 10.54696 0.10837
μ [Debye] 2.39745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2768.40300181 Eh
Dispersion correction -0.01029129 Eh
Final Single Point Energy -2768.37091817 Eh
Nuclear Repulsion 745.01477579 Eh

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