GENERAL INFO

Title: tolclofosmethyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397602
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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 C10 1.722329
Cl2 C11 1.721904
S3 P4 1.910374
P4 O5 1.641759
P4 O6 1.581979
P4 O7 1.589751
O5 C8 1.361565
O6 C15 1.438850
O7 C16 1.432517
C8 C10 1.389200
C8 C11 1.390023
C9 C14 1.497612
C9 C13 1.390694
C9 C12 1.389928
C10 C12 1.384196
C11 C13 1.383470
C12 H17 1.082150
C13 H18 1.082271
C14 H20 1.089075
C14 H19 1.091527
C14 H21 1.088720
C15 H22 1.086938
C15 H23 1.087437
C15 H24 1.088641
C16 H25 1.089910
C16 H26 1.086881
C16 H27 1.087682

Solvation input

CPCM Dielectric -0.02028287Eh

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
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2235.39543585 Eh
Nuclear Repulsion 1761.50594845 Eh
Electronic Energy -3996.90138430 Eh
One Electron Energy -6585.57125427 Eh
Two Electron Energy 2588.66986997 Eh
Potential Energy -4465.58225062 Eh
Kinetic Energy 2230.18681477 Eh
Virial Ratio 2.00233551
Dispersion correction -0.014561688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.57997 -3.72510 0.85487
y 2.08617 -1.68276 0.40340
z -2.59594 0.97646 -1.61948
μ [Debye] 4.76629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.39543585 Eh
Final Single Point Energy -2235.40999754
CPCM Dielectric -0.02028287 Eh
Nuclear Repulsion 1761.50594845 Eh
Dispersion correction -0.014561688 Eh

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