GENERAL INFO

Title: Chlorpyrifos-methyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385732
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 1.713629
Cl2 C13 1.712972
Cl3 C14 1.717456
S4 P5 1.910085
P5 O7 1.587187
P5 O8 1.583456
P5 O6 1.650501
O6 C10 1.337378
O7 C15 1.433142
O8 C16 1.433791
N9 C10 1.309266
N9 C14 1.312324
C10 C11 1.394588
C11 C12 1.378567
C12 H17 1.081744
C12 C13 1.387929
C13 C14 1.386604
C15 H19 1.086865
C15 H18 1.090111
C15 H20 1.090709
C16 H21 1.088307
C16 H22 1.089066
C16 H23 1.086902

Solvation input

CPCM Dielectric -0.01417418Eh

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 -2671.74198709 Eh
Nuclear Repulsion 1841.04293083 Eh
Electronic Energy -4512.78491792 Eh
One Electron Energy -7347.77122655 Eh
Two Electron Energy 2834.98630863 Eh
Potential Energy -5337.86934089 Eh
Kinetic Energy 2666.12735381 Eh
Virial Ratio 2.00210591
Dispersion correction -0.011842176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.80143 21.84770 0.04627
y -2.50952 3.55653 1.04700
z -3.89057 3.86282 -0.02775
μ [Debye] 2.66480

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2671.74198709 Eh
Final Single Point Energy -2671.75382926
CPCM Dielectric -0.01417418 Eh
Nuclear Repulsion 1841.04293083 Eh
Dispersion correction -0.011842176 Eh

Report data Creative Commons License
This HTML file Creative Commons License