GENERAL INFO

Title: Si_31_P_1_31_F_P_1_31_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488547
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2Si
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
F1 N2 1.386278
N2 F12 1.380316
N2 Si3 1.798774
Si3 N6 1.700611
Si3 F4 1.590975
Si3 F5 1.590996
N6 C11 1.405527
N6 C7 1.406675
C7 H13 1.081046
C7 C8 1.327018
C8 H14 1.081593
C8 C9 1.497997
C9 C10 1.498238
C9 H16 1.096454
C9 H15 1.096443
C10 C11 1.327379
C10 H17 1.081536
C11 H18 1.081376

Total SCF energy

Value Units
Total Energy -990.80959586 Eh
Nuclear Repulsion 877.15451729 Eh
Electronic Energy -1867.96411315 Eh
One Electron Energy -3113.44813158 Eh
Two Electron Energy 1245.48401843 Eh
Potential Energy -1979.73425861 Eh
Kinetic Energy 988.92466275 Eh
Virial Ratio 2.00190604
MP2 Energy -992.02769708 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.57457 21.45295 -1.12162
y 2.32491 -2.43547 -0.11056
z 1.90405 -1.72366 0.18039
μ [Debye] 2.90121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -990.80959586 Eh
Dispersion correction -0.01373734 Eh
Final Single Point Energy -992.04143442 Eh
Nuclear Repulsion 877.15451729 Eh
MP2 Energy -992.02769708 Eh

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