GENERAL INFO

Title: Chlorpyrifos_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385630
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 1.713200
Cl2 C17 1.712536
Cl3 C18 1.716252
S4 P5 1.912671
P5 O6 1.583728
P5 O7 1.580059
P5 O8 1.654691
O6 C10 1.449926
O7 C11 1.447515
O8 C12 1.338909
N9 C12 1.309176
N9 C18 1.311559
C10 H20 1.092038
C10 C13 1.506381
C10 H19 1.088620
C11 H21 1.090009
C11 C14 1.505352
C11 H22 1.089321
C12 C15 1.393195
C13 H24 1.090360
C13 H25 1.089602
C13 H23 1.090014
C14 H26 1.089999
C14 H27 1.089989
C14 H28 1.089483
C15 C16 1.379142
C16 H29 1.081575
C16 C17 1.387867
C17 C18 1.386422

Solvation input

CPCM Dielectric -0.01688047Eh

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 -2750.37683686 Eh
Nuclear Repulsion 2157.36884336 Eh
Electronic Energy -4907.74568021 Eh
One Electron Energy -8084.40876377 Eh
Two Electron Energy 3176.66308356 Eh
Potential Energy -5494.74386111 Eh
Kinetic Energy 2744.36702425 Eh
Virial Ratio 2.00218987
Dispersion correction -0.016005130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.95859 -31.03719 -0.07860
y -11.26883 12.03820 0.76937
z 4.24796 -3.53598 0.71198
μ [Debye] 2.67195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37683686 Eh
Final Single Point Energy -2750.39284199
CPCM Dielectric -0.01688047 Eh
Nuclear Repulsion 2157.36884336 Eh
Dispersion correction -0.016005130 Eh

Report data Creative Commons License
This HTML file Creative Commons License