GENERAL INFO

Title: Si_32_R_1_32_R_1_32_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488563
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2Si
Calculation type: Single point Minimum
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 -785.11692125 Eh
Nuclear Repulsion 821.85127804 Eh
Electronic Energy -1606.96819929 Eh
One Electron Energy -2672.11252584 Eh
Two Electron Energy 1065.14432655 Eh
Potential Energy -1565.88378507 Eh
Kinetic Energy 780.76686381 Eh
Virial Ratio 2.00557152

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.01181 0.01151 0.02333
y 6.72716 -5.75480 0.97236
z -0.53141 0.45363 -0.07777
μ [Debye] 2.48015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -785.11692125 Eh
Dispersion correction -0.01678822 Eh
Final Single Point Energy -785.09411124 Eh
Nuclear Repulsion 821.85127804 Eh
Zero point vibrational energy 0.20674235 Eh
Total enthalpy -784.87485024 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01489031 Eh
Rotational entropy 0.01500248 Eh
Translational entropy 0.0197676 Eh
Final entropy 0.04966039 Eh
Final Gibbs free energy -784.92451063 Eh

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