GENERAL INFO

Title: Azamethiphos_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387575
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 1.725316
S2 P3 2.080009
S2 C12 1.829744
P3 O5 1.590314
P3 O6 1.593149
P3 O8 1.478498
O4 C13 1.357896
O4 C14 1.364397
O5 C18 1.436524
O6 C19 1.432976
O7 C14 1.195688
N9 C14 1.370762
N9 C11 1.379521
N9 C12 1.429489
N10 C17 1.335696
N10 C11 1.302006
C11 C13 1.387190
C12 H20 1.088209
C12 H21 1.087798
C13 C15 1.365758
C15 C16 1.398289
C15 H22 1.081632
C16 C17 1.386758
C17 H23 1.082519
C18 H25 1.090631
C18 H24 1.089622
C18 H26 1.087098
C19 H29 1.091435
C19 H28 1.090546
C19 H27 1.088186

Solvation input

CPCM Dielectric -0.03412273Eh

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 -2034.60762069 Eh
Nuclear Repulsion 1992.19981679 Eh
Electronic Energy -4026.80743748 Eh
One Electron Energy -6762.31500164 Eh
Two Electron Energy 2735.50756416 Eh
Potential Energy -4063.78052451 Eh
Kinetic Energy 2029.17290382 Eh
Virial Ratio 2.00267829
Dispersion correction -0.015603071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.38070 -14.78929 -0.40859
y 10.48516 -9.43258 1.05258
z -0.15881 0.67607 0.51726
μ [Debye] 3.15678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60762069 Eh
Final Single Point Energy -2034.62322376
CPCM Dielectric -0.03412273 Eh
Nuclear Repulsion 1992.19981679 Eh
Dispersion correction -0.015603071 Eh

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