GENERAL INFO

Title: Triazophos_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390126
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 1.911933
P2 O4 1.586647
P2 O5 1.589738
P2 O3 1.633289
O3 C10 1.336243
O4 C11 1.434221
O5 C12 1.432626
N6 C9 1.406475
N6 C13 1.343227
N6 N7 1.341189
N7 C10 1.304717
N8 C10 1.341833
N8 C13 1.307474
C9 C15 1.388080
C9 C14 1.388766
C11 H22 1.089937
C11 C18 1.509912
C11 H21 1.092501
C12 H24 1.092597
C12 C19 1.512031
C12 H23 1.089332
C13 H25 1.078504
C14 H26 1.081207
C14 C16 1.384329
C15 H27 1.082251
C15 C17 1.385783
C16 H34 1.081645
C16 C20 1.387707
C17 C20 1.386322
C17 H35 1.081604
C18 H29 1.090525
C18 H30 1.088780
C18 H28 1.088084
C19 H32 1.089120
C19 H31 1.089547
C19 H33 1.090470
C20 H36 1.081415

Total SCF energy

Value Units
Total Energy -1596.57739424 Eh
Nuclear Repulsion 1927.19796809 Eh
Electronic Energy -3523.77536233 Eh
One Electron Energy -6021.46190785 Eh
Two Electron Energy 2497.68654552 Eh
Potential Energy -3188.15098361 Eh
Kinetic Energy 1591.57358938 Eh
Virial Ratio 2.00314394
Dispersion correction -0.016589591 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.07520 0.04280 -1.03240
y -6.47069 6.03884 -0.43185
z -0.41147 0.60757 0.19611
μ [Debye] 2.88783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1596.57739424 Eh
Final Single Point Energy -1596.59398383
Nuclear Repulsion 1927.19796809 Eh
Dispersion correction -0.016589591 Eh

Report data Creative Commons License
This HTML file Creative Commons License