GENERAL INFO

Title: Si_19_R_1_19_R_1_19_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488385
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
N1 H7 1.026413
N1 Si2 1.612633
N1 H6 1.026471
Si2 N3 1.603261
N3 H8 1.027528
N3 C4 1.555815
C4 H10 1.089509
C4 C5 1.504132
C4 H9 1.089973
C5 H12 1.089851
C5 H11 1.088116
C5 H13 1.093395

Total SCF energy

Value Units
Total Energy -478.48595281 Eh
Nuclear Repulsion 220.46055266 Eh
Electronic Energy -698.94650547 Eh
One Electron Energy -1074.55721751 Eh
Two Electron Energy 375.61071204 Eh
Potential Energy -956.10587608 Eh
Kinetic Energy 477.61992327 Eh
Virial Ratio 2.00181322
MP2 Energy -478.93265407 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.40690 8.86349 2.45660
y -0.55403 0.82124 0.26720
z -1.76785 2.11699 0.34914
μ [Debye] 6.34338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -478.48595281 Eh
Dispersion correction -0.0069143 Eh
Final Single Point Energy -478.93956837 Eh
Nuclear Repulsion 220.46055266 Eh
MP2 Energy -478.93265407 Eh

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