GENERAL INFO

Title: Si_32_R_1_32_R_1_32_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488564
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2Si
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 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 1.082307
C4 H17 1.106001
C4 H16 1.105969
C4 C5 1.466062
C5 C6 1.353313
C5 H18 1.082304
C6 H19 1.083497
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 1.082266
C12 C13 1.352410
C13 H25 1.080289

Total SCF energy

Value Units
Total Energy -785.11691411 Eh
Nuclear Repulsion 821.80064947 Eh
Electronic Energy -1606.91756359 Eh
One Electron Energy -2672.01200929 Eh
Two Electron Energy 1065.09444570 Eh
Potential Energy -1565.88285007 Eh
Kinetic Energy 780.76593596 Eh
Virial Ratio 2.00557270

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.01181 -0.01548 -0.00367
y 6.72716 -5.75187 0.97530
z -0.53141 0.45211 -0.07929
μ [Debye] 2.48720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -785.11691411 Eh
Dispersion correction -0.01678822 Eh
Final Single Point Energy -785.09411336 Eh
Nuclear Repulsion 821.80064947 Eh

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