GENERAL INFO

Title: Si_15_R_1_15_R_1_15_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488336
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2Si
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
C1 H9 1.087291
C1 H7 1.085969
C1 N2 1.505957
C1 H8 1.087361
N2 H10 1.024723
N2 Si3 1.612992
Si3 N4 1.610016
N4 C5 1.497406
N4 C6 1.497030
C5 H11 1.089082
C5 H12 1.089147
C5 H13 1.088561
C6 H14 1.088554
C6 H15 1.088752
C6 H16 1.089051

Total SCF energy

Value Units
Total Energy -517.70955841 Eh
Nuclear Repulsion 296.97232927 Eh
Electronic Energy -814.68188768 Eh
One Electron Energy -1276.38835976 Eh
Two Electron Energy 461.70647208 Eh
Potential Energy -1033.04299754 Eh
Kinetic Energy 515.33343913 Eh
Virial Ratio 2.00461084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.65504 2.24088 0.58584
y 0.15037 -0.19778 -0.04740
z -2.21675 2.61547 0.39872
μ [Debye] 1.80528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.70955841 Eh
Dispersion correction -0.00694731 Eh
Final Single Point Energy -517.69330997 Eh
Nuclear Repulsion 296.97232927 Eh

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