GENERAL INFO

Title: tolclofosmethyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397598
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 1.722489
Cl2 C11 1.723589
S3 P4 1.911258
P4 O5 1.631194
P4 O7 1.584930
P4 O6 1.593188
O5 C8 1.364321
O6 C15 1.432309
O7 C16 1.431984
C8 C10 1.391299
C8 C11 1.386902
C9 C14 1.498738
C9 C13 1.389086
C9 C12 1.392734
C10 C12 1.382000
C11 C13 1.386609
C12 H17 1.082448
C13 H18 1.082176
C14 H19 1.088408
C14 H20 1.089923
C14 H21 1.091089
C15 H24 1.089072
C15 H22 1.085186
C15 H23 1.088939
C16 H27 1.088417
C16 H26 1.086069
C16 H25 1.088462

Solvation input

CPCM Dielectric -0.01953507Eh

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 -2235.39417251 Eh
Nuclear Repulsion 1756.96483283 Eh
Electronic Energy -3992.35900534 Eh
One Electron Energy -6576.38354519 Eh
Two Electron Energy 2584.02453985 Eh
Potential Energy -4465.59541948 Eh
Kinetic Energy 2230.20124697 Eh
Virial Ratio 2.00232846
Dispersion correction -0.014009816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.02460 -3.72698 1.29762
y 9.79782 -7.99541 1.80241
z 5.25473 -4.72254 0.53219
μ [Debye] 5.80494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.39417251 Eh
Final Single Point Energy -2235.40818232
CPCM Dielectric -0.01953507 Eh
Nuclear Repulsion 1756.96483283 Eh
Dispersion correction -0.014009816 Eh

Report data Creative Commons License
This HTML file Creative Commons License