GENERAL INFO

Title: Chlorpyrifos_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385649
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
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 C15 1.712225
Cl2 C17 1.711406
Cl3 C18 1.715937
S4 P5 1.916004
P5 O8 1.638573
P5 O7 1.582308
P5 O6 1.586826
O6 C10 1.446739
O7 C11 1.448091
O8 C12 1.353343
N9 C12 1.309788
N9 C18 1.311053
C10 H19 1.088489
C10 C13 1.505255
C10 H20 1.090615
C11 H21 1.087868
C11 C14 1.505849
C11 H22 1.091005
C12 C15 1.390270
C13 H25 1.089996
C13 H24 1.089835
C13 H23 1.090221
C14 H28 1.089470
C14 H26 1.090434
C14 H27 1.088873
C15 C16 1.381460
C16 C17 1.384896
C16 H29 1.081686
C17 C18 1.389087

Solvation input

CPCM Dielectric -0.01885250Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.37665452 Eh
Nuclear Repulsion 2149.98534370 Eh
Electronic Energy -4900.36199822 Eh
One Electron Energy -8070.06660624 Eh
Two Electron Energy 3169.70460802 Eh
Potential Energy -5494.73771628 Eh
Kinetic Energy 2744.36106176 Eh
Virial Ratio 2.00219198
Dispersion correction -0.015394873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.07265 -40.93508 1.13757
y -8.66941 8.96721 0.29781
z -1.44937 1.48494 0.03557
μ [Debye] 2.99029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37665452 Eh
Final Single Point Energy -2750.39204939
CPCM Dielectric -0.0188525 Eh
Nuclear Repulsion 2149.9853437 Eh
Dispersion correction -0.015394873 Eh

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