GENERAL INFO

Title: Si_22_P_1_22_F_P_1_22_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488426
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Si
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
C1 H14 1.089918
C1 H16 1.090983
C1 C2 1.522525
C1 H15 1.090649
C2 N3 1.454157
C2 H18 1.092961
C2 H17 1.095229
N3 Si6 1.699637
N3 C4 1.453996
C4 H20 1.089945
C4 C5 1.522721
C4 H19 1.094694
C5 H21 1.091083
C5 H23 1.090872
C5 H22 1.090586
Si6 F8 1.613965
Si6 N9 1.700542
Si6 F7 1.615119
N9 C10 1.456263
N9 C12 1.452971
C10 C11 1.521843
C10 H25 1.090817
C10 H24 1.094639
C11 H26 1.091188
C11 H28 1.090949
C11 H27 1.089736
C12 H30 1.092231
C12 H29 1.094955
C12 C13 1.523118
C13 H32 1.090551
C13 H31 1.090603
C13 H33 1.091083

Total SCF energy

Value Units
Total Energy -914.15572350 Eh
Nuclear Repulsion 1082.96340431 Eh
Electronic Energy -1997.11912781 Eh
One Electron Energy -3409.41925240 Eh
Two Electron Energy 1412.30012459 Eh
Potential Energy -1822.79924713 Eh
Kinetic Energy 908.64352364 Eh
Virial Ratio 2.00606641

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.61431 -0.56882 0.04550
y -11.18460 10.54975 -0.63485
z -14.71822 13.91391 -0.80431
μ [Debye] 2.60707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -914.1557235 Eh
Dispersion correction -0.02002936 Eh
Final Single Point Energy -914.11678807 Eh
Nuclear Repulsion 1082.96340431 Eh

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