GENERAL INFO

Title: Si_27_R_1_27_R_1_27_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488493
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2Si
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 H9 1.021865
N1 Si2 1.621512
N1 H8 1.021550
Si2 C7 1.846729
Si2 N3 1.712613
N3 C7 1.516042
N3 C4 1.335173
C4 H10 1.084898
C4 C5 1.413232
C5 H11 1.081721
C5 C6 1.367579
C6 H12 1.082933
C6 C7 1.452867
C7 H13 1.100323

Total SCF energy

Value Units
Total Energy -553.31579228 Eh
Nuclear Repulsion 341.43408110 Eh
Electronic Energy -894.74987339 Eh
One Electron Energy -1412.71990619 Eh
Two Electron Energy 517.97003280 Eh
Potential Energy -1105.60955945 Eh
Kinetic Energy 552.29376716 Eh
Virial Ratio 2.00185051
MP2 Energy -553.8996972 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40036 1.52298 1.12262
y 0.03196 -0.26206 -0.23009
z 1.02753 -0.66127 0.36626
μ [Debye] 3.05795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.31579228 Eh
Dispersion correction -0.01026317 Eh
Final Single Point Energy -553.90996037 Eh
Nuclear Repulsion 341.4340811 Eh
MP2 Energy -553.8996972 Eh

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