GENERAL INFO

Title: Si_23_P_1_23_F_1_P_1_23_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488436
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2Si
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 H12 1.010439
N1 H11 1.011322
N1 Si2 1.641509
Si2 N4 1.639884
Si2 F3 1.567484
N4 C5 1.444571
N4 H13 1.013554
C5 C6 1.388281
C5 C10 1.388040
C6 C7 1.386175
C6 H14 1.082643
C7 C8 1.388044
C7 H15 1.081169
C8 H16 1.081325
C8 C9 1.387189
C9 H17 1.081207
C9 C10 1.387282
C10 H18 1.083080

Total SCF energy

Value Units
Total Energy -730.80272205 Eh
Nuclear Repulsion 584.49286093 Eh
Electronic Energy -1315.29558298 Eh
One Electron Energy -2150.01742721 Eh
Two Electron Energy 834.72184423 Eh
Potential Energy -1460.10824449 Eh
Kinetic Energy 729.30552245 Eh
Virial Ratio 2.00205291
MP2 Energy -731.69533362 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.85991 11.12753 1.26762
y 2.39852 -2.36087 0.03765
z 5.12398 -4.69399 0.42999
μ [Debye] 3.40370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -730.80272205 Eh
Dispersion correction -0.01450322 Eh
Final Single Point Energy -731.70983685 Eh
Nuclear Repulsion 584.49286093 Eh
MP2 Energy -731.69533362 Eh

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