GENERAL INFO

Title: Si_30_P_1_30_O_P_1_30_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488538
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OSi
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
N1 H11 1.005914
N1 H10 1.004349
N1 Si2 1.684597
Si2 N3 1.715040
Si2 O9 1.518302
N3 C4 1.398615
N3 C8 1.405693
C4 H12 1.081416
C4 C5 1.328861
C5 C6 1.497981
C5 H13 1.081802
C6 C7 1.498762
C6 H15 1.097360
C6 H14 1.096141
C7 H16 1.081613
C7 C8 1.328229
C8 H17 1.081271

Total SCF energy

Value Units
Total Energy -668.36559492 Eh
Nuclear Repulsion 509.92379196 Eh
Electronic Energy -1178.28938688 Eh
One Electron Energy -1928.98468219 Eh
Two Electron Energy 750.69529531 Eh
Potential Energy -1335.40194998 Eh
Kinetic Energy 667.03635506 Eh
Virial Ratio 2.00199275
MP2 Energy -669.18749738 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.30264 -6.02577 0.27687
y -5.53982 3.55117 -1.98866
z 0.89233 -0.54547 0.34686
μ [Debye] 5.17911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.36559492 Eh
Dispersion correction -0.01343454 Eh
Final Single Point Energy -669.20093192 Eh
Nuclear Repulsion 509.92379196 Eh
MP2 Energy -669.18749738 Eh

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