GENERAL INFO

Title: Chlorpyrifos_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385634
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 1.711875
Cl2 C17 1.711562
Cl3 C18 1.716685
S4 P5 1.913327
P5 O7 1.587990
P5 O6 1.586443
P5 O8 1.640081
O6 C10 1.447570
O7 C11 1.445681
O8 C12 1.352839
N9 C18 1.312033
N9 C12 1.309808
C10 C13 1.506798
C10 H20 1.090794
C10 H19 1.087722
C11 H21 1.087884
C11 C14 1.508606
C11 H22 1.091246
C12 C15 1.390770
C13 H24 1.090361
C13 H23 1.090204
C13 H25 1.089349
C14 H26 1.089654
C14 H27 1.090193
C14 H28 1.090504
C15 C16 1.380293
C16 C17 1.385046
C16 H29 1.081452
C17 C18 1.389213

Solvation input

CPCM Dielectric -0.02104808Eh

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 -2750.37626769 Eh
Nuclear Repulsion 2155.30825456 Eh
Electronic Energy -4905.68452225 Eh
One Electron Energy -8080.57598070 Eh
Two Electron Energy 3174.89145846 Eh
Potential Energy -5494.72863668 Eh
Kinetic Energy 2744.35236899 Eh
Virial Ratio 2.00219502
Dispersion correction -0.015335007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.58975 -37.17392 0.41583
y -2.41170 3.21009 0.79839
z 6.92708 -5.05957 1.86751
μ [Debye] 5.26952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37626769 Eh
Final Single Point Energy -2750.3916027
CPCM Dielectric -0.02104808 Eh
Nuclear Repulsion 2155.30825456 Eh
Dispersion correction -0.015335007 Eh

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