GENERAL INFO

Title: Si_5_P_1_5_F_P_1_5_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488701
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2Si
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
C1 H11 1.090191
C1 H12 1.090362
C1 H13 1.090908
C1 Si2 1.855055
Si2 C5 1.853068
Si2 F3 1.611558
Si2 F4 1.613032
C5 C6 1.396689
C5 C10 1.395373
C6 C7 1.385912
C6 H14 1.083972
C7 H15 1.082124
C7 C8 1.387339
C8 C9 1.386811
C8 H16 1.082238
C9 H17 1.082088
C9 C10 1.387108
C10 H18 1.083002

Total SCF energy

Value Units
Total Energy -759.54240177 Eh
Nuclear Repulsion 601.79760590 Eh
Electronic Energy -1361.34000767 Eh
One Electron Energy -2241.58010145 Eh
Two Electron Energy 880.24009378 Eh
Potential Energy -1517.61534821 Eh
Kinetic Energy 758.07294644 Eh
Virial Ratio 2.00193841
MP2 Energy -760.45358966 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.44756 -5.91574 0.53182
y 8.47627 -7.61317 0.86310
z 3.02588 -2.69145 0.33443
μ [Debye] 2.71345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -759.54240177 Eh
Dispersion correction -0.01414652 Eh
Final Single Point Energy -760.46773618 Eh
Nuclear Repulsion 601.7976059 Eh
MP2 Energy -760.45358966 Eh

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