GENERAL INFO

Title: Si_30_P_1_30_F_1_P_1_30_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488532
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
N1 H11 1.011546
N1 H10 1.009571
N1 Si2 1.644119
Si2 N4 1.648213
Si2 F3 1.566822
N4 C9 1.425769
N4 C5 1.429996
C5 C6 1.322680
C5 H12 1.080374
C6 H13 1.081348
C6 C7 1.492205
C7 H14 1.095385
C7 H15 1.093989
C7 C8 1.491825
C8 C9 1.323120
C8 H16 1.081441
C9 H17 1.081480

Total SCF energy

Value Units
Total Energy -692.75769698 Eh
Nuclear Repulsion 522.70066668 Eh
Electronic Energy -1215.45836366 Eh
One Electron Energy -1976.11630463 Eh
Two Electron Energy 760.65794097 Eh
Potential Energy -1384.14338741 Eh
Kinetic Energy 691.38569043 Eh
Virial Ratio 2.00198443
MP2 Energy -693.57283486 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.70277 9.97168 1.26891
y -5.33082 4.64436 -0.68646
z -2.65313 1.87550 -0.77763
μ [Debye] 4.16582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -692.75769698 Eh
Dispersion correction -0.01295419 Eh
Final Single Point Energy -693.58578905 Eh
Nuclear Repulsion 522.70066668 Eh
MP2 Energy -693.57283486 Eh

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