GENERAL INFO

Title: Chlorpyrifos-methyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385733
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H7Cl3NO3PS
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 C11 1.713602
Cl2 C13 1.712986
Cl3 C14 1.716586
S4 P5 1.910714
P5 O7 1.586074
P5 O8 1.579812
P5 O6 1.652589
O6 C10 1.336913
O7 C15 1.433336
O8 C16 1.432108
N9 C10 1.309213
N9 C14 1.312174
C10 C11 1.394340
C11 C12 1.378754
C12 H17 1.081754
C12 C13 1.388080
C13 C14 1.386713
C15 H19 1.086732
C15 H18 1.090027
C15 H20 1.090586
C16 H23 1.087237
C16 H21 1.089013
C16 H22 1.087977

Solvation input

CPCM Dielectric -0.01412034Eh

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 -2671.74177318 Eh
Nuclear Repulsion 1844.18390832 Eh
Electronic Energy -4515.92568149 Eh
One Electron Energy -7353.97302570 Eh
Two Electron Energy 2838.04734421 Eh
Potential Energy -5337.87430162 Eh
Kinetic Energy 2666.13252845 Eh
Virial Ratio 2.00210389
Dispersion correction -0.012047417 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.04262 21.22517 0.18255
y -2.07872 3.19067 1.11195
z -3.75934 3.82036 0.06102
μ [Debye] 2.86839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2671.74177318 Eh
Final Single Point Energy -2671.75382059
CPCM Dielectric -0.01412034 Eh
Nuclear Repulsion 1844.18390832 Eh
Dispersion correction -0.012047417 Eh

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