GENERAL INFO

Title: Si_21_R_1_21_R_1_21_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488421
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2Si
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 C2 1.473994
N1 H10 1.016556
N1 Si4 1.636726
C2 H12 1.088855
C2 H11 1.090689
C2 C3 1.513891
C3 H13 1.091111
C3 H15 1.092184
C3 H14 1.153840
Si4 N5 1.635989
N5 C8 1.469703
N5 C6 1.473023
C6 H17 1.091224
C6 H16 1.091949
C6 C7 1.510739
C7 H18 1.089489
C7 H20 1.092707
C7 H19 1.095652
C8 C9 1.514126
C8 H22 1.092488
C8 H21 1.090193
C9 H25 1.093095
C9 H23 1.091649
C9 H24 1.155099

Total SCF energy

Value Units
Total Energy -635.29274105 Eh
Nuclear Repulsion 584.18643884 Eh
Electronic Energy -1219.47917989 Eh
One Electron Energy -2000.74908396 Eh
Two Electron Energy 781.26990407 Eh
Potential Energy -1269.30407604 Eh
Kinetic Energy 634.01133499 Eh
Virial Ratio 2.00202111
MP2 Energy -636.11182283 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.71199 0.15191 0.86390
y -2.74369 3.35707 0.61339
z 0.19109 0.63992 0.83100
μ [Debye] 3.42261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.29274105 Eh
Dispersion correction -0.01682846 Eh
Final Single Point Energy -636.12865129 Eh
Nuclear Repulsion 584.18643884 Eh
MP2 Energy -636.11182283 Eh

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