GENERAL INFO

Title: Azamethiphos_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387581
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 1.725104
S2 P3 2.084066
S2 C12 1.831219
P3 O6 1.590204
P3 O5 1.598960
P3 O8 1.476484
O4 C13 1.357081
O4 C14 1.364881
O5 C18 1.437270
O6 C19 1.433296
O7 C14 1.195473
N9 C14 1.372216
N9 C11 1.378786
N9 C12 1.427618
N10 C11 1.302735
N10 C17 1.336417
C11 C13 1.386668
C12 H20 1.088715
C12 H21 1.087272
C13 C15 1.365374
C15 C16 1.398526
C15 H22 1.081529
C16 C17 1.386695
C17 H23 1.082414
C18 H26 1.090578
C18 H24 1.086740
C18 H25 1.089016
C19 H28 1.090809
C19 H27 1.087216
C19 H29 1.090122

Solvation input

CPCM Dielectric -0.03797939Eh

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 -2034.60739389 Eh
Nuclear Repulsion 1978.83339479 Eh
Electronic Energy -4013.44078868 Eh
One Electron Energy -6735.46537952 Eh
Two Electron Energy 2722.02459085 Eh
Potential Energy -4063.76683600 Eh
Kinetic Energy 2029.15944211 Eh
Virial Ratio 2.00268483
Dispersion correction -0.015081645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.32966 -17.98264 -1.65298
y 2.67496 -1.96429 0.71067
z -3.35183 1.25689 -2.09494
μ [Debye] 7.01931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60739389 Eh
Final Single Point Energy -2034.62247553
CPCM Dielectric -0.03797939 Eh
Nuclear Repulsion 1978.83339479 Eh
Dispersion correction -0.015081645 Eh

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