GENERAL INFO

Title: tolclofosmethyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397601
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 1.723055
Cl2 C11 1.722433
S3 P4 1.911709
P4 O7 1.586866
P4 O6 1.593815
P4 O5 1.629731
O5 C8 1.366700
O6 C15 1.431843
O7 C16 1.434478
C8 C10 1.388376
C8 C11 1.390127
C9 C13 1.391291
C9 C14 1.498239
C9 C12 1.389983
C10 C12 1.385320
C11 C13 1.383104
C12 H17 1.082288
C13 H18 1.082243
C14 H21 1.089040
C14 H19 1.091472
C14 H20 1.088779
C15 H23 1.088685
C15 H22 1.085881
C15 H24 1.088707
C16 H27 1.089515
C16 H26 1.086178
C16 H25 1.089565

Solvation input

CPCM Dielectric -0.02003687Eh

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 -2235.39468578 Eh
Nuclear Repulsion 1754.60434980 Eh
Electronic Energy -3989.99903558 Eh
One Electron Energy -6571.69864711 Eh
Two Electron Energy 2581.69961153 Eh
Potential Energy -4465.58802786 Eh
Kinetic Energy 2230.19334209 Eh
Virial Ratio 2.00233224
Dispersion correction -0.013871422 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.46734 -3.99089 1.47644
y 0.15188 -0.41923 -0.26735
z -12.44195 10.43887 -2.00307
μ [Debye] 6.36144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.39468578 Eh
Final Single Point Energy -2235.4085572
CPCM Dielectric -0.02003687 Eh
Nuclear Repulsion 1754.6043498 Eh
Dispersion correction -0.013871422 Eh

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