GENERAL INFO

Title: Si_14_R_1_14_R_1_14_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488325
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2Si
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
C1 H8 1.087601
C1 H7 1.085877
C1 N2 1.510884
C1 H6 1.087338
N2 Si3 1.609495
N2 H9 1.026244
Si3 N4 1.609466
N4 C5 1.511122
N4 H10 1.026149
C5 H13 1.085908
C5 H12 1.087465
C5 H11 1.087272

Total SCF energy

Value Units
Total Energy -478.48239732 Eh
Nuclear Repulsion 221.70337761 Eh
Electronic Energy -700.18577493 Eh
One Electron Energy -1076.79275650 Eh
Two Electron Energy 376.60698156 Eh
Potential Energy -956.11933503 Eh
Kinetic Energy 477.63693771 Eh
Virial Ratio 2.00177009
MP2 Energy -478.92796939 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.24931 -0.29534 -0.04602
y 2.36118 -2.77924 -0.41807
z 1.06399 -1.25650 -0.19250
μ [Debye] 1.17572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -478.48239732 Eh
Dispersion correction -0.00707071 Eh
Final Single Point Energy -478.9350401 Eh
Nuclear Repulsion 221.70337761 Eh
MP2 Energy -478.92796939 Eh

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