GENERAL INFO

Title: Si_16_R_1_16_R_1_16_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488349
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
C1 N2 1.494468
C1 H10 1.088655
C1 H9 1.088740
C1 H8 1.088655
N2 Si4 1.612850
N2 C3 1.494330
C3 H12 1.088847
C3 H13 1.088664
C3 H11 1.088886
Si4 N5 1.612817
N5 C7 1.494182
N5 C6 1.494656
C6 H16 1.088817
C6 H15 1.088691
C6 H14 1.088723
C7 H18 1.088690
C7 H17 1.088669
C7 H19 1.088614

Total SCF energy

Value Units
Total Energy -556.86888840 Eh
Nuclear Repulsion 378.46021669 Eh
Electronic Energy -935.32910509 Eh
One Electron Energy -1489.64341416 Eh
Two Electron Energy 554.31430907 Eh
Potential Energy -1112.68120907 Eh
Kinetic Energy 555.81232067 Eh
Virial Ratio 2.00190094
MP2 Energy -557.50020132 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00351 0.00424 0.00072
y 0.01055 -0.01050 0.00005
z 0.06464 -0.07161 -0.00696
μ [Debye] 0.01780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.8688884 Eh
Dispersion correction -0.01171751 Eh
Final Single Point Energy -557.51191883 Eh
Nuclear Repulsion 378.46021669 Eh
MP2 Energy -557.50020132 Eh

Report data Creative Commons License
This HTML file Creative Commons License