GENERAL INFO

Title: Si_28_R_1_28_R_1_28_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488505
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2Si
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.324126
N2 Si4 1.723913
N2 F3 1.333174
N5 C6 1.289615
N5 C9 1.423982
C6 H10 1.086712
C6 C7 1.541892
C7 H11 1.085198
C7 C8 1.353292
C8 C9 1.407431
C8 H12 1.081886
C9 H13 1.088817

Total SCF energy

Value Units
Total Energy -751.26891299 Eh
Nuclear Repulsion 495.02289162 Eh
Electronic Energy -1246.29180461 Eh
One Electron Energy -1991.92990244 Eh
Two Electron Energy 745.63809783 Eh
Potential Energy -1501.30024524 Eh
Kinetic Energy 750.03133225 Eh
Virial Ratio 2.00165004
MP2 Energy -752.09440272 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.47173 8.70337 -4.76835
y 1.59314 -0.98610 0.60704
z -0.79234 -0.19737 -0.98972
μ [Debye] 12.47431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.26891299 Eh
Dispersion correction -0.00970815 Eh
Final Single Point Energy -752.10411088 Eh
Nuclear Repulsion 495.02289162 Eh
MP2 Energy -752.09440272 Eh

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