GENERAL INFO

Title: Chlorpyrifos_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385646
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 1.711856
Cl2 C17 1.711460
Cl3 C18 1.716132
S4 P5 1.911429
P5 O7 1.585195
P5 O6 1.590758
P5 O8 1.633956
O6 C10 1.444526
O7 C11 1.447926
O8 C12 1.358100
N9 C12 1.309330
N9 C18 1.310766
C10 H20 1.088206
C10 H19 1.091026
C10 C13 1.507805
C11 H21 1.088614
C11 C14 1.506211
C11 H22 1.091685
C12 C15 1.390906
C13 H25 1.090282
C13 H24 1.090554
C13 H23 1.089008
C14 H27 1.089552
C14 H28 1.089908
C14 H26 1.089979
C15 C16 1.381846
C16 C17 1.384709
C16 H29 1.081373
C17 C18 1.388920

Solvation input

CPCM Dielectric -0.01947663Eh

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 -2750.37599599 Eh
Nuclear Repulsion 2163.15884509 Eh
Electronic Energy -4913.53484108 Eh
One Electron Energy -8096.10582089 Eh
Two Electron Energy 3182.57097980 Eh
Potential Energy -5494.72727910 Eh
Kinetic Energy 2744.35128312 Eh
Virial Ratio 2.00219531
Dispersion correction -0.015954752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.30945 -31.47930 -0.16985
y -7.31973 8.00680 0.68707
z 4.21520 -2.65857 1.55663
μ [Debye] 4.34641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37599599 Eh
Final Single Point Energy -2750.39195074
CPCM Dielectric -0.01947663 Eh
Nuclear Repulsion 2163.15884509 Eh
Dispersion correction -0.015954752 Eh

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