GENERAL INFO

Title: Chlorpyrifos_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385690
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 1.714149
Cl2 C17 1.713079
Cl3 C18 1.717049
S4 P5 1.908897
P5 O7 1.585577
P5 O6 1.576620
P5 O8 1.654205
O6 C10 1.449467
O7 C11 1.446264
O8 C12 1.338390
N9 C18 1.311575
N9 C12 1.309179
C10 H19 1.091249
C10 C13 1.506800
C10 H20 1.089263
C11 H21 1.092054
C11 H22 1.089269
C11 C14 1.506938
C12 C15 1.394417
C13 H23 1.090745
C13 H25 1.089752
C13 H24 1.090169
C14 H26 1.090749
C14 H28 1.089746
C14 H27 1.090419
C15 C16 1.378701
C16 C17 1.387582
C16 H29 1.081738
C17 C18 1.387089

Solvation input

CPCM Dielectric -0.01953409Eh

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 -2750.38950473 Eh
Nuclear Repulsion 2134.19085676 Eh
Electronic Energy -4884.58036148 Eh
One Electron Energy -8038.13952142 Eh
Two Electron Energy 3153.55915994 Eh
Potential Energy -5494.73926236 Eh
Kinetic Energy 2744.34975764 Eh
Virial Ratio 2.00220079
Dispersion correction -0.015096749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.42683 -40.72184 0.70498
y -5.70958 7.01116 1.30158
z 7.70653 -5.62721 2.07931
μ [Debye] 6.48764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38950473 Eh
Final Single Point Energy -2750.40460148
CPCM Dielectric -0.01953409 Eh
Nuclear Repulsion 2134.19085676 Eh
Dispersion correction -0.015096749 Eh

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