GENERAL INFO

Title: Se_21_P_1_21_F_P_1_21_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487923
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.455704
N1 H12 1.012425
N1 Se4 1.811663
C2 H13 1.086613
C2 H14 1.092508
C2 C3 1.521090
C3 H17 1.090440
C3 H15 1.090543
C3 H16 1.090957
Se4 N7 1.816698
Se4 F5 1.828156
Se4 F6 1.830491
N7 C10 1.457110
N7 C8 1.458086
C8 H19 1.092552
C8 C9 1.523112
C8 H18 1.092003
C9 H22 1.090857
C9 H20 1.090247
C9 H21 1.090394
C10 H23 1.095040
C10 C11 1.521698
C10 H24 1.089135
C11 H25 1.089419
C11 H27 1.090455
C11 H26 1.090285

Total SCF energy

Value Units
Total Energy -2946.84502566 Eh
Nuclear Repulsion 1173.00703921 Eh
Electronic Energy -4119.85206488 Eh
One Electron Energy -6426.28145553 Eh
Two Electron Energy 2306.42939066 Eh
Potential Energy -5890.75847623 Eh
Kinetic Energy 2943.91345056 Eh
Virial Ratio 2.00099581
MP2 Energy -2948.17785254 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.15233 9.16042 0.00809
y 14.93105 -14.53423 0.39681
z 8.96648 -8.70419 0.26229
μ [Debye] 1.20922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2946.84502566 Eh
Dispersion correction -0.01827149 Eh
Final Single Point Energy -2948.19612402 Eh
Nuclear Repulsion 1173.00703921 Eh
MP2 Energy -2948.17785254 Eh

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