GENERAL INFO

Title: Si_32_R_1_32_R_1_32_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488565
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2Si
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
N1 Si7 1.831276
N1 C6 1.380922
N1 C2 1.379830
C2 C3 1.352481
C2 H14 1.080250
C3 C4 1.467506
C3 H15 1.082308
C4 H17 1.106001
C4 H16 1.105969
C4 C5 1.466062
C5 C6 1.353314
C5 H18 1.082304
C6 H19 1.083496
Si7 N8 1.830812
N8 C9 1.380405
N8 C13 1.379908
C9 C10 1.353421
C9 H20 1.083519
C10 H21 1.082261
C10 C11 1.466041
C11 H23 1.106030
C11 C12 1.467149
C11 H22 1.105810
C12 H24 1.082267
C12 C13 1.352409
C13 H25 1.080289

Total SCF energy

Value Units
Total Energy -784.87472940 Eh
Nuclear Repulsion 821.85127832 Eh
Electronic Energy -1606.72600772 Eh
One Electron Energy -2672.64302531 Eh
Two Electron Energy 1065.91701758 Eh
Potential Energy -1568.15464558 Eh
Kinetic Energy 783.27991617 Eh
Virial Ratio 2.00203607
MP2 Energy -785.9961976 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.01181 -0.01968 -0.00786
y 6.72716 -5.82342 0.90374
z -0.53141 0.45783 -0.07357
μ [Debye] 2.30482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.8747294 Eh
Dispersion correction -0.02180292 Eh
Final Single Point Energy -786.01800052 Eh
Nuclear Repulsion 821.85127832 Eh
MP2 Energy -785.9961976 Eh

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