GENERAL INFO

Title: Se_31_P_1_31_F_P_1_31_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488054
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2Se
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
F1 N2 1.374182
N2 F3 1.351172
N2 Se4 1.982900
Se4 N7 1.812433
Se4 F5 1.796520
Se4 F6 1.800748
N7 C12 1.409278
N7 C8 1.406858
C8 C9 1.328154
C8 H13 1.076957
C9 C10 1.495026
C9 H14 1.081736
C10 H15 1.095361
C10 C11 1.495643
C10 H16 1.097155
C11 H17 1.081751
C11 C12 1.327759
C12 H18 1.077351

Total SCF energy

Value Units
Total Energy -3101.84887173 Eh
Nuclear Repulsion 1227.71790970 Eh
Electronic Energy -4329.56678143 Eh
One Electron Energy -6753.84280499 Eh
Two Electron Energy 2424.27602356 Eh
Potential Energy -6197.50097960 Eh
Kinetic Energy 3095.65210786 Eh
Virial Ratio 2.00200176

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.25827 28.25901 -0.99926
y 9.26598 -9.50295 -0.23697
z 1.82682 -1.67451 0.15231
μ [Debye] 2.63892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3101.84887173 Eh
Dispersion correction -0.010921 Eh
Final Single Point Energy -3101.80461001 Eh
Nuclear Repulsion 1227.7179097 Eh

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