GENERAL INFO

Title: Azamethiphos_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387603
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 1.725140
S2 C12 1.838290
S2 P3 2.082760
P3 O8 1.476330
P3 O6 1.586776
P3 O5 1.593571
O4 C13 1.356986
O4 C14 1.363979
O5 C18 1.435154
O6 C19 1.432176
O7 C14 1.195659
N9 C12 1.428185
N9 C14 1.370657
N9 C11 1.381562
N10 C17 1.335404
N10 C11 1.302525
C11 C13 1.386873
C12 H21 1.089408
C12 H20 1.086983
C13 C15 1.365680
C15 C16 1.397883
C15 H22 1.081520
C16 C17 1.386721
C17 H23 1.082651
C18 H25 1.089489
C18 H26 1.086697
C18 H24 1.090932
C19 H29 1.089901
C19 H27 1.091074
C19 H28 1.086414

Solvation input

CPCM Dielectric -0.03406447Eh

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 -2034.60684476 Eh
Nuclear Repulsion 2046.80404629 Eh
Electronic Energy -4081.41089105 Eh
One Electron Energy -6870.94396274 Eh
Two Electron Energy 2789.53307169 Eh
Potential Energy -4063.78051133 Eh
Kinetic Energy 2029.17366657 Eh
Virial Ratio 2.00267753
Dispersion correction -0.017417386 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.38752 -12.51656 -2.12904
y 3.40265 -2.96628 0.43637
z 2.68910 -1.92133 0.76777
μ [Debye] 5.85866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60684476 Eh
Final Single Point Energy -2034.62426215
CPCM Dielectric -0.03406447 Eh
Nuclear Repulsion 2046.80404629 Eh
Dispersion correction -0.017417386 Eh

Report data Creative Commons License
This HTML file Creative Commons License