GENERAL INFO

Title: Si_17_R_1_17_R_1_17_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488360
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Si
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 Si6 1.630675
N1 C2 1.497142
N1 H12 1.015747
C2 C4 1.519744
C2 C3 1.524435
C2 C5 1.527404
C3 H15 1.089798
C3 H13 1.089428
C3 H14 1.089558
C4 H16 1.092295
C4 H17 1.089641
C4 H18 1.089537
C5 H20 1.093995
C5 H21 1.165264
C5 H19 1.093370
Si6 N7 1.630128
N7 C8 1.498318
N7 H22 1.015608
C8 C10 1.527895
C8 C11 1.523855
C8 C9 1.519641
C9 H23 1.089501
C9 H25 1.089624
C9 H24 1.092363
C10 H26 1.095788
C10 H27 1.094154
C10 H28 1.156156
C11 H29 1.089784
C11 H30 1.089603
C11 H31 1.089902

Total SCF energy

Value Units
Total Energy -713.95593353 Eh
Nuclear Repulsion 785.81642228 Eh
Electronic Energy -1499.77235581 Eh
One Electron Energy -2503.75166570 Eh
Two Electron Energy 1003.97930989 Eh
Potential Energy -1423.72696955 Eh
Kinetic Energy 709.77103602 Eh
Virial Ratio 2.00589612

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.23303 -0.23623 -0.00320
y 1.53809 -1.52013 0.01797
z 4.39490 -4.28319 0.11170
μ [Debye] 0.28769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -713.95593353 Eh
Dispersion correction -0.01874005 Eh
Final Single Point Energy -713.93327497 Eh
Nuclear Repulsion 785.81642228 Eh

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