GENERAL INFO

Title: Si_23_P_1_23_O_P_1_23_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488442
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2OSi
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 H12 1.005760
N1 H11 1.005237
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 1.082164
C6 C7 1.387411
C7 H16 1.081356
C7 C8 1.386001
C8 C9 1.386667
C8 H17 1.082181
C9 H18 1.082770

Total SCF energy

Value Units
Total Energy -706.40666126 Eh
Nuclear Repulsion 568.75463380 Eh
Electronic Energy -1275.16129506 Eh
One Electron Energy -2097.20918888 Eh
Two Electron Energy 822.04789382 Eh
Potential Energy -1411.37111380 Eh
Kinetic Energy 704.96445254 Eh
Virial Ratio 2.00204579
MP2 Energy -707.30596052 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.29697 5.49734 -1.79963
y 3.51982 -2.40715 1.11267
z 0.52247 -0.26225 0.26022
μ [Debye] 5.41851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.40666126 Eh
Dispersion correction -0.0148598 Eh
Final Single Point Energy -707.32082032 Eh
Nuclear Repulsion 568.7546338 Eh
MP2 Energy -707.30596052 Eh

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