GENERAL INFO

Title: Si_29_P_1_29_O_P_1_29_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488514
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OSi
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 0

Bond distances

Atom1 Atom2 Distance
O1 Si2 1.512131
Si2 N3 1.718008
Si2 N8 1.717687
N3 C7 1.387371
N3 C4 1.387266
C4 H13 1.077016
C4 C5 1.357696
C5 C6 1.424993
C5 H14 1.077707
C6 C7 1.357396
C6 H15 1.077539
C7 H16 1.077596
N8 C12 1.387384
N8 C9 1.387844
C9 H17 1.076991
C9 C10 1.357325
C10 C11 1.425352
C10 H18 1.077782
C11 C12 1.357191
C11 H19 1.077490
C12 H20 1.077506

Total SCF energy

Value Units
Total Energy -782.34395423 Eh
Nuclear Repulsion 742.32677661 Eh
Electronic Energy -1524.67073084 Eh
One Electron Energy -2544.08121171 Eh
Two Electron Energy 1019.41048087 Eh
Potential Energy -1563.08294668 Eh
Kinetic Energy 780.73899245 Eh
Virial Ratio 2.00205570
MP2 Energy -783.40236966 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31110 0.23445 -0.07664
y 5.95554 -4.42961 1.52593
z 0.31496 -0.22763 0.08733
μ [Debye] 3.88983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.34395423 Eh
Dispersion correction -0.01755198 Eh
Final Single Point Energy -783.41992163 Eh
Nuclear Repulsion 742.32677661 Eh
MP2 Energy -783.40236966 Eh

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