GENERAL INFO

Title: Chlorpyrifos-methyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385731
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 1.712532
Cl2 C13 1.712474
Cl3 C14 1.715375
S4 P5 1.911940
P5 O6 1.643350
P5 O8 1.587750
P5 O7 1.586804
O6 C10 1.340990
O7 C15 1.432646
O8 C16 1.434195
N9 C14 1.313073
N9 C10 1.308568
C10 C11 1.393380
C11 C12 1.378857
C12 C13 1.387601
C12 H17 1.081584
C13 C14 1.386252
C15 H18 1.087216
C15 H19 1.088983
C15 H20 1.087195
C16 H21 1.089228
C16 H23 1.089977
C16 H22 1.086122

Solvation input

CPCM Dielectric -0.01731741Eh

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 -2671.73149383 Eh
Nuclear Repulsion 1838.28477244 Eh
Electronic Energy -4510.01626627 Eh
One Electron Energy -7342.43856479 Eh
Two Electron Energy 2832.42229852 Eh
Potential Energy -5337.86451812 Eh
Kinetic Energy 2666.13302429 Eh
Virial Ratio 2.00209985
Dispersion correction -0.011821912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.09797 23.91335 -0.18463
y -5.76769 5.88783 0.12013
z -3.80546 2.69880 -1.10666
μ [Debye] 2.86809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2671.73149383 Eh
Final Single Point Energy -2671.74331574
CPCM Dielectric -0.01731741 Eh
Nuclear Repulsion 1838.28477244 Eh
Dispersion correction -0.011821912 Eh

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