GENERAL INFO

Title: Triazophos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390142
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 1.912543
P2 O4 1.586511
P2 O5 1.586571
P2 O3 1.639049
O3 C10 1.335185
O4 C11 1.432935
O5 C12 1.432943
N6 N7 1.341114
N6 C13 1.342993
N6 C9 1.406492
N7 C10 1.305633
N8 C10 1.341442
N8 C13 1.307596
C9 C14 1.388788
C9 C15 1.387872
C11 H21 1.089244
C11 C18 1.510839
C11 H22 1.091055
C12 H24 1.092522
C12 C19 1.512147
C12 H23 1.089166
C13 H25 1.078448
C14 H26 1.081413
C14 C16 1.384357
C15 H27 1.082231
C15 C17 1.385771
C16 H34 1.081629
C16 C20 1.387700
C17 C20 1.386299
C17 H35 1.081503
C18 H29 1.090468
C18 H30 1.089740
C18 H28 1.089564
C19 H33 1.089133
C19 H32 1.089460
C19 H31 1.090580
C20 H36 1.081356

Total SCF energy

Value Units
Total Energy -1596.57799710 Eh
Nuclear Repulsion 1919.97249062 Eh
Electronic Energy -3516.55048772 Eh
One Electron Energy -6006.97459029 Eh
Two Electron Energy 2490.42410257 Eh
Potential Energy -3188.15515432 Eh
Kinetic Energy 1591.57715722 Eh
Virial Ratio 2.00314207
Dispersion correction -0.016009032 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.34806 -3.46217 -1.11411
y -7.55108 7.12548 -0.42559
z -0.38269 0.56389 0.18120
μ [Debye] 3.06622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1596.5779971 Eh
Final Single Point Energy -1596.59400613
Nuclear Repulsion 1919.97249062 Eh
Dispersion correction -0.016009032 Eh

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