GENERAL INFO

Title: Si_10_P_1_10_F_P_1_10_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488271
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3Si
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 0

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.597813
Si2 C5 1.837106
Si2 F4 1.598515
Si2 F3 1.598349
C5 C6 1.396789
C5 C10 1.396223
C6 C7 1.385166
C6 H11 1.083176
C7 C8 1.387356
C7 H12 1.081801
C8 C9 1.386786
C8 H13 1.082264
C9 C10 1.386836
C9 H14 1.082030
C10 H15 1.082773

Total SCF energy

Value Units
Total Energy -819.51549163 Eh
Nuclear Repulsion 609.97449707 Eh
Electronic Energy -1429.48998871 Eh
One Electron Energy -2343.97484166 Eh
Two Electron Energy 914.48485296 Eh
Potential Energy -1637.43329476 Eh
Kinetic Energy 817.91780313 Eh
Virial Ratio 2.00195336
MP2 Energy -820.46138279 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.63550 -15.30561 1.32989
y -1.20449 1.13368 -0.07081
z 0.06717 -0.07280 -0.00563
μ [Debye] 3.38513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.51549163 Eh
Dispersion correction -0.0120855 Eh
Final Single Point Energy -820.47346828 Eh
Nuclear Repulsion 609.97449707 Eh
MP2 Energy -820.46138279 Eh

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