GENERAL INFO

Title: Si_32_P_1_32_F_1_P_1_32_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488555
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.571430
Si2 N3 1.655214
Si2 N9 1.654945
N3 C4 1.426763
N3 C8 1.428962
C4 H15 1.081219
C4 C5 1.323970
C5 H16 1.081587
C5 C6 1.492240
C6 H17 1.093892
C6 H18 1.095746
C6 C7 1.492894
C7 C8 1.323359
C7 H19 1.081443
C8 H20 1.080641
N9 C10 1.428578
N9 C14 1.426541
C10 H21 1.080717
C10 C11 1.323536
C11 H22 1.081419
C11 C12 1.493031
C12 H24 1.095600
C12 C13 1.492027
C12 H23 1.094005
C13 H25 1.081562
C13 C14 1.323739
C14 H26 1.081261

Total SCF energy

Value Units
Total Energy -885.27341529 Eh
Nuclear Repulsion 966.20116453 Eh
Electronic Energy -1851.47457982 Eh
One Electron Energy -3113.41370300 Eh
Two Electron Energy 1261.93912318 Eh
Potential Energy -1765.36377566 Eh
Kinetic Energy 880.09036037 Eh
Virial Ratio 2.00588923

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.09838 -0.08063 0.01775
y 9.07698 -8.77106 0.30592
z 6.46819 -6.25974 0.20845
μ [Debye] 0.94203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.27341529 Eh
Dispersion correction -0.01695163 Eh
Final Single Point Energy -885.24820952 Eh
Nuclear Repulsion 966.20116453 Eh

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