GENERAL INFO

Title: Si_11_R_1_11_R_1_11_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488289
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3Si
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.284125
C2 F10 1.289117
C2 F11 1.285247
Si3 C4 1.740500
C4 C5 1.434105
C4 C9 1.433675
C5 H12 1.083543
C5 C6 1.369365
C6 C7 1.402609
C6 H13 1.082078
C7 H14 1.083530
C7 C8 1.402602
C8 C9 1.369264
C8 H15 1.082020
C9 H16 1.083509

Total SCF energy

Value Units
Total Energy -856.44053695 Eh
Nuclear Repulsion 639.69893065 Eh
Electronic Energy -1496.13946760 Eh
One Electron Energy -2420.61533811 Eh
Two Electron Energy 924.47587052 Eh
Potential Energy -1711.38475867 Eh
Kinetic Energy 854.94422172 Eh
Virial Ratio 2.00175019
MP2 Energy -857.44311113 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -22.95177 20.77122 -2.18055
y 1.85532 -1.69884 0.15647
z 0.24632 -0.14602 0.10030
μ [Debye] 5.56262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -856.44053695 Eh
Dispersion correction -0.01350483 Eh
Final Single Point Energy -857.45661596 Eh
Nuclear Repulsion 639.69893065 Eh
MP2 Energy -857.44311113 Eh

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