GENERAL INFO

Title: Azamethiphos_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387599
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 1.725045
S2 P3 2.074885
S2 C12 1.834696
P3 O6 1.586149
P3 O5 1.600973
P3 O8 1.477682
O4 C14 1.364437
O4 C13 1.357150
O5 C18 1.433079
O6 C19 1.437872
O7 C14 1.195707
N9 C14 1.373451
N9 C11 1.379262
N9 C12 1.428404
N10 C17 1.335719
N10 C11 1.303013
C11 C13 1.386641
C12 H20 1.086599
C12 H21 1.089386
C13 C15 1.365613
C15 H22 1.081385
C15 C16 1.398324
C16 C17 1.386832
C17 H23 1.082458
C18 H26 1.091397
C18 H25 1.086538
C18 H24 1.089351
C19 H29 1.086668
C19 H27 1.088748
C19 H28 1.089779

Solvation input

CPCM Dielectric -0.03453252Eh

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 -2034.60838366 Eh
Nuclear Repulsion 2030.95563314 Eh
Electronic Energy -4065.56401680 Eh
One Electron Energy -6839.04216216 Eh
Two Electron Energy 2773.47814536 Eh
Potential Energy -4063.76956278 Eh
Kinetic Energy 2029.16117912 Eh
Virial Ratio 2.00268446
Dispersion correction -0.017478614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.46737 -15.00513 -1.53776
y 0.12656 -1.35839 -1.23182
z 4.35096 -3.89144 0.45952
μ [Debye] 5.14251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60838366 Eh
Final Single Point Energy -2034.62586227
CPCM Dielectric -0.03453252 Eh
Nuclear Repulsion 2030.95563314 Eh
Dispersion correction -0.017478614 Eh

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