GENERAL INFO

Title: Si_30_P_1_30_O_P_1_30_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488537
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OSi
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 H11 1.005913
N1 H10 1.004349
N1 Si2 1.684598
Si2 N3 1.715039
Si2 O9 1.518302
N3 C4 1.398615
N3 C8 1.405694
C4 H12 1.081415
C4 C5 1.328862
C5 C6 1.497980
C5 H13 1.081802
C6 C7 1.498761
C6 H15 1.097360
C6 H14 1.096142
C7 H16 1.081613
C7 C8 1.328229
C8 H17 1.081271

Total SCF energy

Value Units
Total Energy -668.43498541 Eh
Nuclear Repulsion 509.62195450 Eh
Electronic Energy -1178.05693992 Eh
One Electron Energy -1928.28454124 Eh
Two Electron Energy 750.22760133 Eh
Potential Energy -1333.38392653 Eh
Kinetic Energy 664.94894112 Eh
Virial Ratio 2.00524257

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.30264 -6.20777 0.09487
y -5.53982 3.68831 -1.85152
z 0.89233 -0.55194 0.34038
μ [Debye] 4.79112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.43498541 Eh
Dispersion correction -0.0099192 Eh
Final Single Point Energy -668.41997018 Eh
Nuclear Repulsion 509.6219545 Eh

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