GENERAL INFO

Title: Azamethiphos_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387595
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 1.724949
S2 P3 2.076162
S2 C12 1.833359
P3 O6 1.590801
P3 O8 1.477298
P3 O5 1.595254
O4 C14 1.364465
O4 C13 1.357177
O5 C18 1.432462
O6 C19 1.437530
O7 C14 1.195625
N9 C11 1.379222
N9 C12 1.427664
N9 C14 1.372961
N10 C17 1.336220
N10 C11 1.302806
C11 C13 1.386809
C12 H20 1.089145
C12 H21 1.086893
C13 C15 1.365385
C15 C16 1.398282
C15 H22 1.081503
C16 C17 1.386704
C17 H23 1.082427
C18 H24 1.089468
C18 H26 1.091196
C18 H25 1.086282
C19 H27 1.086895
C19 H28 1.088936
C19 H29 1.090221

Solvation input

CPCM Dielectric -0.03513866Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2034.60893247 Eh
Nuclear Repulsion 2007.69350671 Eh
Electronic Energy -4042.30243919 Eh
One Electron Energy -6793.12656640 Eh
Two Electron Energy 2750.82412721 Eh
Potential Energy -4063.77873126 Eh
Kinetic Energy 2029.16979878 Eh
Virial Ratio 2.00268047
Dispersion correction -0.016115089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.65721 -20.22072 -0.56350
y -2.15751 0.84305 -1.31446
z -0.75067 0.07325 -0.67742
μ [Debye] 4.02235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60893247 Eh
Final Single Point Energy -2034.62504756
CPCM Dielectric -0.03513866 Eh
Nuclear Repulsion 2007.69350671 Eh
Dispersion correction -0.016115089 Eh

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