GENERAL INFO

Title: Chlorpyrifos-methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385734
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 1.712984
Cl2 C13 1.712917
Cl3 C14 1.715804
S4 P5 1.911718
P5 O6 1.644292
P5 O8 1.586767
P5 O7 1.586591
O6 C10 1.338121
O7 C15 1.430785
O8 C16 1.432266
N9 C14 1.311949
N9 C10 1.308573
C10 C11 1.393822
C11 C12 1.378849
C12 C13 1.387941
C12 H17 1.081759
C13 C14 1.386542
C15 H18 1.088079
C15 H19 1.089290
C15 H20 1.087692
C16 H21 1.089992
C16 H23 1.090992
C16 H22 1.087092

Solvation input

CPCM Dielectric -0.01486157Eh

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 -2671.74129833 Eh
Nuclear Repulsion 1840.62819777 Eh
Electronic Energy -4512.36949610 Eh
One Electron Energy -7347.04786986 Eh
Two Electron Energy 2834.67837375 Eh
Potential Energy -5337.88055839 Eh
Kinetic Energy 2666.13926006 Eh
Virial Ratio 2.00210118
Dispersion correction -0.011891589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.92107 23.73444 -0.18663
y -5.69278 5.81540 0.12262
z -3.86357 2.78387 -1.07970
μ [Debye] 2.80245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2671.74129833 Eh
Final Single Point Energy -2671.75318992
CPCM Dielectric -0.01486157 Eh
Nuclear Repulsion 1840.62819777 Eh
Dispersion correction -0.011891589 Eh

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