GENERAL INFO

Title: Chlorpyrifos_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385651
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 1.713358
Cl2 C17 1.712247
Cl3 C18 1.715537
S4 P5 1.912823
P5 O6 1.585701
P5 O7 1.581354
P5 O8 1.642863
O6 C10 1.443847
O7 C11 1.446288
O8 C12 1.340271
N9 C12 1.308488
N9 C18 1.312450
C10 H20 1.087961
C10 C13 1.508525
C10 H19 1.091331
C11 H22 1.091146
C11 H21 1.089175
C11 C14 1.505734
C12 C15 1.393858
C13 H23 1.089753
C13 H25 1.090168
C13 H24 1.090137
C14 H28 1.089927
C14 H27 1.090080
C14 H26 1.089787
C15 C16 1.378621
C16 C17 1.387804
C16 H29 1.081538
C17 C18 1.386141

Solvation input

CPCM Dielectric -0.01817333Eh

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 -2750.37800566 Eh
Nuclear Repulsion 2157.84902375 Eh
Electronic Energy -4908.22702941 Eh
One Electron Energy -8085.80697748 Eh
Two Electron Energy 3177.57994807 Eh
Potential Energy -5494.74890374 Eh
Kinetic Energy 2744.37089809 Eh
Virial Ratio 2.00218888
Dispersion correction -0.015958141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.16102 -29.75283 0.40819
y -9.28503 9.74866 0.46363
z 4.82990 -3.85250 0.97740
μ [Debye] 2.93892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37800566 Eh
Final Single Point Energy -2750.3939638
CPCM Dielectric -0.01817333 Eh
Nuclear Repulsion 2157.84902375 Eh
Dispersion correction -0.015958141 Eh

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