GENERAL INFO

Title: Si_33_P_1_33_F_1_P_1_33_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488568
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FSi
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 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.569821
Si2 C10 1.782789
Si2 C3 1.779270
C3 C4 1.416010
C3 C8 1.389762
C4 C5 1.380383
C4 C9 1.492775
C5 H15 1.081456
C5 C6 1.394519
C6 C7 1.388125
C6 H16 1.081631
C7 C8 1.385431
C7 H17 1.080582
C8 H18 1.081752
C9 C14 1.380671
C9 C10 1.417398
C10 C11 1.390367
C11 C12 1.386124
C11 H19 1.081706
C12 H20 1.080733
C12 C13 1.388045
C13 H21 1.081748
C13 C14 1.394090
C14 H22 1.081311

Total SCF energy

Value Units
Total Energy -849.49186426 Eh
Nuclear Repulsion 894.43830039 Eh
Electronic Energy -1743.93016465 Eh
One Electron Energy -2922.74467166 Eh
Two Electron Energy 1178.81450701 Eh
Potential Energy -1697.27886212 Eh
Kinetic Energy 847.78699786 Eh
Virial Ratio 2.00201096
MP2 Energy -850.64415911 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.85356 1.79695 -0.05661
y -9.85331 9.64724 -0.20607
z 5.54474 -5.39137 0.15337
μ [Debye] 0.66861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -849.49186426 Eh
Dispersion correction -0.02232068 Eh
Final Single Point Energy -850.66647979 Eh
Nuclear Repulsion 894.43830039 Eh
MP2 Energy -850.64415911 Eh

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