GENERAL INFO

Title: Si_22_R_1_22_R_1_22_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488433
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Si
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 H13 1.091804
C1 H14 1.098420
C1 C2 1.510605
C1 H12 1.099685
C2 N3 1.477549
C2 H16 1.091024
C2 H15 1.090986
N3 Si6 1.629161
N3 C4 1.477446
C4 C5 1.510449
C4 H18 1.091017
C4 H17 1.091075
C5 H19 1.098050
C5 H21 1.091630
C5 H20 1.099317
Si6 N7 1.629355
N7 C10 1.477546
N7 C8 1.477100
C8 C9 1.510905
C8 H22 1.090962
C8 H23 1.091011
C9 H26 1.099027
C9 H24 1.091970
C9 H25 1.099131
C10 H28 1.090950
C10 C11 1.510962
C10 H27 1.091043
C11 H30 1.091601
C11 H31 1.099085
C11 H29 1.098277

Total SCF energy

Value Units
Total Energy -713.66992809 Eh
Nuclear Repulsion 794.30669014 Eh
Electronic Energy -1507.97661824 Eh
One Electron Energy -2520.77907750 Eh
Two Electron Energy 1012.80245926 Eh
Potential Energy -1425.85094099 Eh
Kinetic Energy 712.18101290 Eh
Virial Ratio 2.00209064
MP2 Energy -714.67517203 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00480 0.01059 0.00579
y -0.01958 0.03118 0.01160
z 0.03893 -0.00885 0.03009
μ [Debye] 0.08327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -713.66992809 Eh
Dispersion correction -0.0231363 Eh
Final Single Point Energy -714.69830832 Eh
Nuclear Repulsion 794.30669014 Eh
MP2 Energy -714.67517203 Eh

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