GENERAL INFO

Title: Azamethiphos_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387550
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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
Cl1 C16 1.724923
S2 P3 2.078824
S2 C12 1.831066
P3 O6 1.590583
P3 O5 1.590998
P3 O8 1.481674
O4 C14 1.366062
O4 C13 1.362546
O5 C18 1.437990
O6 C19 1.436236
O7 C14 1.197737
N9 C14 1.369619
N9 C11 1.382442
N9 C12 1.432723
N10 C17 1.336774
N10 C11 1.303014
C11 C13 1.386328
C12 H20 1.088198
C12 H21 1.086876
C13 C15 1.365329
C15 C16 1.397558
C15 H22 1.081325
C16 C17 1.385997
C17 H23 1.081970
C18 H24 1.086609
C18 H25 1.088936
C18 H26 1.089489
C19 H28 1.086521
C19 H29 1.088956
C19 H27 1.089211

Solvation input

CPCM Dielectric -0.04243768Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2034.60346834 Eh
Nuclear Repulsion 2018.80704187 Eh
Electronic Energy -4053.41051021 Eh
One Electron Energy -6815.51546383 Eh
Two Electron Energy 2762.10495362 Eh
Potential Energy -4063.75828919 Eh
Kinetic Energy 2029.15482086 Eh
Virial Ratio 2.00268518
Dispersion correction -0.016619081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.18440 -13.72494 -0.54054
y 9.43826 -8.46750 0.97076
z 0.37554 0.28528 0.66083
μ [Debye] 3.28596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60346834 Eh
Final Single Point Energy -2034.62008742
CPCM Dielectric -0.04243768 Eh
Nuclear Repulsion 2018.80704187 Eh
Dispersion correction -0.016619081 Eh

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