GENERAL INFO

Title: Triazophos_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390148
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 1.912832
P2 O5 1.586293
P2 O3 1.639569
P2 O4 1.585832
O3 C10 1.334798
O4 C11 1.433538
O5 C12 1.435121
N6 C9 1.406385
N6 C13 1.342962
N6 N7 1.341375
N7 C10 1.306024
N8 C10 1.341469
N8 C13 1.307595
C9 C14 1.387971
C9 C15 1.388748
C11 H21 1.089288
C11 C18 1.510978
C11 H22 1.090857
C12 H24 1.089663
C12 C19 1.510742
C12 H23 1.092104
C13 H25 1.078480
C14 H26 1.082270
C14 C16 1.385789
C15 H27 1.081343
C15 C17 1.384488
C16 C20 1.386239
C16 H34 1.081549
C17 H35 1.081690
C17 C20 1.387720
C18 H28 1.089632
C18 H30 1.089834
C18 H29 1.090621
C19 H33 1.089591
C19 H32 1.090468
C19 H31 1.089341
C20 H36 1.081448

Total SCF energy

Value Units
Total Energy -1596.57739333 Eh
Nuclear Repulsion 1912.91201190 Eh
Electronic Energy -3509.48940524 Eh
One Electron Energy -5992.80258556 Eh
Two Electron Energy 2483.31318032 Eh
Potential Energy -3188.14837460 Eh
Kinetic Energy 1591.57098126 Eh
Virial Ratio 2.00314558
Dispersion correction -0.015902331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.51560 -6.57293 -1.05733
y -13.05507 12.35729 -0.69778
z -0.00593 0.24349 0.23756
μ [Debye] 3.27614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1596.57739333 Eh
Final Single Point Energy -1596.59329567
Nuclear Repulsion 1912.9120119 Eh
Dispersion correction -0.015902331 Eh

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