GENERAL INFO

Title: Chlorpyrifos_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385655
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 1.711467
Cl2 C17 1.711029
Cl3 C18 1.716643
S4 P5 1.914065
P5 O6 1.583655
P5 O7 1.587951
P5 O8 1.639576
O6 C10 1.445487
O7 C11 1.443751
O8 C12 1.354489
N9 C12 1.310128
N9 C18 1.311031
C10 H20 1.090380
C10 H19 1.092144
C10 C13 1.505709
C11 H22 1.091168
C11 H21 1.088334
C11 C14 1.506668
C12 C15 1.391666
C13 H25 1.089871
C13 H24 1.089754
C13 H23 1.089851
C14 H28 1.090185
C14 H27 1.089582
C14 H26 1.089640
C15 C16 1.381179
C16 H29 1.081515
C16 C17 1.383945
C17 C18 1.389079

Solvation input

CPCM Dielectric -0.01832959Eh

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 -2750.37635706 Eh
Nuclear Repulsion 2161.44001082 Eh
Electronic Energy -4911.81636788 Eh
One Electron Energy -8092.96095791 Eh
Two Electron Energy 3181.14459002 Eh
Potential Energy -5494.73316765 Eh
Kinetic Energy 2744.35681059 Eh
Virial Ratio 2.00219343
Dispersion correction -0.015615680 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.45111 -34.67225 0.77886
y -9.89770 9.20734 -0.69036
z 5.69351 -5.06383 0.62968
μ [Debye] 3.09194

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37635706 Eh
Final Single Point Energy -2750.39197274
CPCM Dielectric -0.01832959 Eh
Nuclear Repulsion 2161.44001082 Eh
Dispersion correction -0.015615680 Eh

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