GENERAL INFO

Title: Si_20_R_1_20_R_1_20_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488409
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Si
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 Si4 1.637662
N1 H8 1.016479
N1 C2 1.473607
C2 H9 1.089142
C2 H10 1.090408
C2 C3 1.515810
C3 H12 1.140432
C3 H13 1.097919
C3 H11 1.095521
Si4 N5 1.637654
N5 C6 1.473694
N5 H14 1.016573
C6 C7 1.515899
C6 H16 1.089273
C6 H15 1.090422
C7 H18 1.095560
C7 H17 1.141536
C7 H19 1.097541

Total SCF energy

Value Units
Total Energy -556.90382772 Eh
Nuclear Repulsion 401.62091973 Eh
Electronic Energy -958.52474745 Eh
One Electron Energy -1535.62443192 Eh
Two Electron Energy 577.09968447 Eh
Potential Energy -1112.73228644 Eh
Kinetic Energy 555.82845871 Eh
Virial Ratio 2.00193471
MP2 Energy -557.53980087 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.02588 0.01440 -0.01148
y -0.50952 0.54524 0.03573
z 0.28332 -0.29802 -0.01470
μ [Debye] 0.10244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.90382772 Eh
Dispersion correction -0.01242148 Eh
Final Single Point Energy -557.55222235 Eh
Nuclear Repulsion 401.62091973 Eh
MP2 Energy -557.53980087 Eh

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