GENERAL INFO

Title: Chlorpyrifos_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385699
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 1.713338
Cl2 C17 1.712672
Cl3 C18 1.715525
S4 P5 1.909926
P5 O6 1.586926
P5 O7 1.578721
P5 O8 1.650973
O6 C10 1.442999
O7 C11 1.445300
O8 C12 1.340489
N9 C18 1.312153
N9 C12 1.309435
C10 H20 1.088683
C10 C13 1.508740
C10 H19 1.091673
C11 H21 1.088518
C11 C14 1.508310
C11 H22 1.091008
C12 C15 1.393842
C13 H25 1.089988
C13 H24 1.090928
C13 H23 1.090240
C14 H26 1.089851
C14 H28 1.089654
C14 H27 1.090945
C15 C16 1.379184
C16 C17 1.387041
C16 H29 1.081864
C17 C18 1.387697

Solvation input

CPCM Dielectric -0.01873831Eh

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 -2750.38818718 Eh
Nuclear Repulsion 2166.88122581 Eh
Electronic Energy -4917.26941299 Eh
One Electron Energy -8103.34433253 Eh
Two Electron Energy 3186.07491954 Eh
Potential Energy -5494.73815507 Eh
Kinetic Energy 2744.34996789 Eh
Virial Ratio 2.00220024
Dispersion correction -0.016458128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.25168 -33.65698 0.59470
y -0.37256 2.39925 2.02669
z 11.01151 -9.83944 1.17207
μ [Debye] 6.13984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38818718 Eh
Final Single Point Energy -2750.40464531
CPCM Dielectric -0.01873831 Eh
Nuclear Repulsion 2166.88122581 Eh
Dispersion correction -0.016458128 Eh

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