GENERAL INFO

Title: Si_23_R_1_23_R_1_23_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488445
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2Si
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 H10 1.013514
N1 H11 1.016980
N1 Si2 1.667721
Si2 N3 1.952878
N3 H12 1.026810
N3 C4 1.300715
C4 C5 1.456237
C4 C9 1.460103
C5 H13 1.084058
C5 C6 1.353713
C6 C7 1.421324
C6 H14 1.081865
C7 H15 1.085260
C7 C8 1.415158
C8 C9 1.356260
C8 H16 1.081970
C9 H17 1.084988

Total SCF energy

Value Units
Total Energy -630.55612163 Eh
Nuclear Repulsion 459.05354521 Eh
Electronic Energy -1089.60966684 Eh
One Electron Energy -1748.47912027 Eh
Two Electron Energy 658.86945343 Eh
Potential Energy -1259.93708306 Eh
Kinetic Energy 629.38096143 Eh
Virial Ratio 2.00186717
MP2 Energy -631.30295006 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.54059 1.83223 -0.70836
y 0.83776 -0.94202 -0.10426
z -3.22337 2.65387 -0.56950
μ [Debye] 2.32540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.55612163 Eh
Dispersion correction -0.01328075 Eh
Final Single Point Energy -631.31623081 Eh
Nuclear Repulsion 459.05354521 Eh
MP2 Energy -631.30295006 Eh

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