GENERAL INFO

Title: Si_30_P_1_30_F_P_1_30_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488534
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 H11 1.005474
N1 H12 1.005896
N1 Si2 1.692513
Si2 F4 1.604905
Si2 N5 1.721067
Si2 F3 1.605403
N5 C10 1.401393
N5 C6 1.401248
C6 C7 1.329351
C6 H13 1.080605
C7 C8 1.499361
C7 H14 1.081847
C8 H16 1.096570
C8 C9 1.498944
C8 H15 1.097525
C9 C10 1.328909
C9 H17 1.081828
C10 H18 1.081675

Total SCF energy

Value Units
Total Energy -792.82039135 Eh
Nuclear Repulsion 647.00652321 Eh
Electronic Energy -1439.82691457 Eh
One Electron Energy -2377.96479038 Eh
Two Electron Energy 938.13787581 Eh
Potential Energy -1581.28982853 Eh
Kinetic Energy 788.46943718 Eh
Virial Ratio 2.00551823

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.64202 -12.82800 -0.18597
y 4.65456 -4.02215 0.63241
z -4.27854 3.53876 -0.73978
μ [Debye] 2.51856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -792.82039135 Eh
Dispersion correction -0.01016121 Eh
Final Single Point Energy -792.79866624 Eh
Nuclear Repulsion 647.00652321 Eh

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