GENERAL INFO

Title: Si_11_P_1_11_F_P_1_11_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488283
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5Si
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 1.602406
Si2 C8 1.837214
Si2 F3 1.602918
Si2 C4 1.916679
C4 F6 1.341313
C4 F5 1.346027
C4 F7 1.337524
C8 C9 1.397502
C8 C13 1.396303
C9 C10 1.384882
C9 H14 1.082987
C10 C11 1.387532
C10 H15 1.081687
C11 H16 1.082103
C11 C12 1.386584
C12 H17 1.081755
C12 C13 1.385986
C13 H18 1.082530

Total SCF energy

Value Units
Total Energy -1056.81670093 Eh
Nuclear Repulsion 954.45093536 Eh
Electronic Energy -2011.26763629 Eh
One Electron Energy -3360.47263303 Eh
Two Electron Energy 1349.20499674 Eh
Potential Energy -2111.68637536 Eh
Kinetic Energy 1054.86967443 Eh
Virial Ratio 2.00184575
MP2 Energy -1058.10536786 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.20263 -19.73039 1.47224
y 4.09757 -3.78506 0.31251
z 1.72355 -1.56570 0.15785
μ [Debye] 3.84649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1056.81670093 Eh
Dispersion correction -0.01479922 Eh
Final Single Point Energy -1058.12016708 Eh
Nuclear Repulsion 954.45093536 Eh
MP2 Energy -1058.10536786 Eh

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