GENERAL INFO

Title: Si_33_P_1_33_F_P_1_33_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488571
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2Si
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 1.605542
Si2 C11 1.847649
Si2 F3 1.606839
Si2 C4 1.847578
C4 C9 1.385956
C4 C5 1.405369
C5 C6 1.388402
C5 C10 1.485143
C6 H16 1.082350
C6 C7 1.387711
C7 C8 1.387247
C7 H17 1.082211
C8 C9 1.388729
C8 H18 1.081699
C9 H19 1.082770
C10 C11 1.405281
C10 C15 1.388515
C11 C12 1.385883
C12 C13 1.388834
C12 H20 1.082707
C13 H21 1.081738
C13 C14 1.387247
C14 C15 1.387513
C14 H22 1.082243
C15 H23 1.082302

Total SCF energy

Value Units
Total Energy -949.53555661 Eh
Nuclear Repulsion 1042.20734058 Eh
Electronic Energy -1991.74289719 Eh
One Electron Energy -3374.62301460 Eh
Two Electron Energy 1382.88011741 Eh
Potential Energy -1897.15407532 Eh
Kinetic Energy 947.61851871 Eh
Virial Ratio 2.00202301
MP2 Energy -950.83290521 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75143 1.61349 -0.13794
y -14.40227 13.23497 -1.16730
z -3.16807 2.87409 -0.29399
μ [Debye] 3.07971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -949.53555661 Eh
Dispersion correction -0.02331529 Eh
Final Single Point Energy -950.8562205 Eh
Nuclear Repulsion 1042.20734058 Eh
MP2 Energy -950.83290521 Eh

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