GENERAL INFO

Title: Azamethiphos_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387594
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 1.725281
S2 P3 2.075574
S2 C12 1.833008
P3 O6 1.591457
P3 O8 1.477142
P3 O5 1.594812
O4 C14 1.364272
O4 C13 1.357240
O5 C18 1.432243
O6 C19 1.437767
O7 C14 1.195640
N9 C11 1.378984
N9 C12 1.427543
N9 C14 1.372866
N10 C17 1.336121
N10 C11 1.302784
C11 C13 1.386825
C12 H20 1.089038
C12 H21 1.086671
C13 C15 1.365284
C15 C16 1.398261
C15 H22 1.081501
C16 C17 1.386645
C17 H23 1.082369
C18 H26 1.089479
C18 H25 1.091193
C18 H24 1.086446
C19 H29 1.086745
C19 H27 1.088728
C19 H28 1.090207

Solvation input

CPCM Dielectric -0.03520763Eh

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 -2034.60903355 Eh
Nuclear Repulsion 2005.91661464 Eh
Electronic Energy -4040.52564819 Eh
One Electron Energy -6789.57251263 Eh
Two Electron Energy 2749.04686444 Eh
Potential Energy -4063.78085931 Eh
Kinetic Energy 2029.17182576 Eh
Virial Ratio 2.00267952
Dispersion correction -0.016054489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.70597 -20.28347 -0.57749
y -2.19969 0.88381 -1.31588
z -1.20623 0.54587 -0.66036
μ [Debye] 4.01984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60903355 Eh
Final Single Point Energy -2034.62508804
CPCM Dielectric -0.03520763 Eh
Nuclear Repulsion 2005.91661464 Eh
Dispersion correction -0.016054489 Eh

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