GENERAL INFO

Title: Triazophos_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390114
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 1.912067
P2 O4 1.586682
P2 O5 1.590023
P2 O3 1.634396
O3 C10 1.336271
O4 C11 1.434585
O5 C12 1.432738
N6 C9 1.406555
N6 C13 1.342697
N6 N7 1.340918
N7 C10 1.304595
N8 C10 1.341640
N8 C13 1.307554
C9 C15 1.387760
C9 C14 1.388546
C11 H22 1.089882
C11 C18 1.509732
C11 H21 1.092163
C12 H24 1.092604
C12 C19 1.512240
C12 H23 1.089233
C13 H25 1.078399
C14 H26 1.081361
C14 C16 1.384279
C15 H27 1.082047
C15 C17 1.385926
C16 H34 1.081431
C16 C20 1.387704
C17 C20 1.385970
C17 H35 1.081552
C18 H28 1.090478
C18 H29 1.088799
C18 H30 1.087878
C19 H33 1.089133
C19 H32 1.089563
C19 H31 1.090430
C20 H36 1.081474

Total SCF energy

Value Units
Total Energy -1596.57733482 Eh
Nuclear Repulsion 1928.40851228 Eh
Electronic Energy -3524.98584710 Eh
One Electron Energy -6023.88625455 Eh
Two Electron Energy 2498.90040745 Eh
Potential Energy -3188.15496971 Eh
Kinetic Energy 1591.57763489 Eh
Virial Ratio 2.00314135
Dispersion correction -0.016620823 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.41475 0.35263 -1.06212
y -6.22671 5.82067 -0.40604
z -0.41096 0.59472 0.18376
μ [Debye] 2.92776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1596.57733482 Eh
Final Single Point Energy -1596.59395564
Nuclear Repulsion 1928.40851228 Eh
Dispersion correction -0.016620823 Eh

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