GENERAL INFO

Title: Se_14_P_1_14_F_P_1_14_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487826
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Se
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
C1 H9 1.085800
C1 H10 1.089207
C1 H8 1.093102
C1 N2 1.452942
N2 Se3 1.807926
N2 H11 1.011868
Se3 N6 1.820156
Se3 F4 1.824353
Se3 F5 1.815030
N6 H12 1.010269
N6 C7 1.451615
C7 H14 1.085516
C7 H13 1.089505
C7 H15 1.093727

Total SCF energy

Value Units
Total Energy -2789.85988640 Eh
Nuclear Repulsion 677.62984283 Eh
Electronic Energy -3467.48972924 Eh
One Electron Energy -5228.20803174 Eh
Two Electron Energy 1760.71830250 Eh
Potential Energy -5575.37026904 Eh
Kinetic Energy 2785.51038264 Eh
Virial Ratio 2.00156147

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85593 -0.47852 0.37741
y -15.08153 14.39795 -0.68359
z -0.68986 0.53575 -0.15411
μ [Debye] 2.02305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2789.8598864 Eh
Dispersion correction -0.00703091 Eh
Final Single Point Energy -2789.81975562 Eh
Nuclear Repulsion 677.62984283 Eh

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