GENERAL INFO

Title: Chlorpyrifos_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385688
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 1.712957
Cl2 C17 1.711987
Cl3 C18 1.717502
S4 P5 1.914195
P5 O6 1.582876
P5 O8 1.639415
P5 O7 1.587269
O6 C10 1.443586
O7 C11 1.443394
O8 C12 1.351024
N9 C12 1.309382
N9 C18 1.309834
C10 H19 1.088617
C10 C13 1.508605
C10 H20 1.092017
C11 C14 1.505711
C11 H22 1.092204
C11 H21 1.092273
C12 C15 1.391616
C13 H25 1.090159
C13 H24 1.091026
C13 H23 1.090975
C14 H26 1.090522
C14 H27 1.090392
C14 H28 1.090238
C15 C16 1.381543
C16 C17 1.385372
C16 H29 1.082054
C17 C18 1.390642

Solvation input

CPCM Dielectric -0.01566114Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.38856366 Eh
Nuclear Repulsion 2148.16056325 Eh
Electronic Energy -4898.54912691 Eh
One Electron Energy -8066.20597628 Eh
Two Electron Energy 3167.65684937 Eh
Potential Energy -5494.73481388 Eh
Kinetic Energy 2744.34625022 Eh
Virial Ratio 2.00220173
Dispersion correction -0.015194779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.91130 -42.29282 0.61848
y -8.80354 8.48684 -0.31670
z 3.43603 -2.69202 0.74401
μ [Debye] 2.58760

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38856366 Eh
Final Single Point Energy -2750.40375844
CPCM Dielectric -0.01566114 Eh
Nuclear Repulsion 2148.16056325 Eh
Dispersion correction -0.015194779 Eh

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