GENERAL INFO

Title: tolclofosmethyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397600
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 1.722820
Cl2 C11 1.722279
S3 P4 1.910707
P4 O6 1.586533
P4 O5 1.628259
P4 O7 1.593601
O5 C8 1.364722
O6 C15 1.434129
O7 C16 1.432600
C8 C11 1.390403
C8 C10 1.387128
C9 C14 1.497729
C9 C13 1.391868
C9 C12 1.389316
C10 C12 1.385637
C11 C13 1.382175
C12 H17 1.082058
C13 H18 1.082263
C14 H21 1.089399
C14 H20 1.088512
C14 H19 1.091301
C15 H22 1.089265
C15 H23 1.086116
C15 H24 1.089484
C16 H25 1.089508
C16 H27 1.085980
C16 H26 1.089454

Solvation input

CPCM Dielectric -0.01988350Eh

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 -2235.39482339 Eh
Nuclear Repulsion 1753.15512472 Eh
Electronic Energy -3988.54994812 Eh
One Electron Energy -6568.81635099 Eh
Two Electron Energy 2580.26640288 Eh
Potential Energy -4465.59687716 Eh
Kinetic Energy 2230.20205377 Eh
Virial Ratio 2.00232839
Dispersion correction -0.013848707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.31518 -4.75907 1.55611
y -9.61035 7.89038 -1.71996
z 5.50456 -4.91444 0.59013
μ [Debye] 6.08335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.39482339 Eh
Final Single Point Energy -2235.4086721
CPCM Dielectric -0.0198835 Eh
Nuclear Repulsion 1753.15512472 Eh
Dispersion correction -0.013848707 Eh

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