GENERAL INFO

Title: Si_23_P_1_23_O_P_1_23_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488441
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2OSi
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 H12 1.005760
N1 H11 1.005238
N1 Si2 1.682941
Si2 N3 1.706195
Si2 O10 1.518593
N3 C4 1.400975
N3 H13 1.009827
C4 C9 1.394297
C4 C5 1.394602
C5 H14 1.083381
C5 C6 1.384551
C6 H15 1.082165
C6 C7 1.387410
C7 H16 1.081356
C7 C8 1.386001
C8 C9 1.386666
C8 H17 1.082181
C9 H18 1.082770

Total SCF energy

Value Units
Total Energy -706.49374665 Eh
Nuclear Repulsion 568.65844128 Eh
Electronic Energy -1275.15218793 Eh
One Electron Energy -2096.97607672 Eh
Two Electron Energy 821.82388878 Eh
Potential Energy -1409.22089141 Eh
Kinetic Energy 702.72714477 Eh
Virial Ratio 2.00535998

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.29697 5.74560 -1.55137
y 3.51982 -2.47114 1.04868
z 0.52247 -0.24195 0.28052
μ [Debye] 4.81278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.49374665 Eh
Dispersion correction -0.01117389 Eh
Final Single Point Energy -706.48032227 Eh
Nuclear Repulsion 568.65844128 Eh

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