GENERAL INFO

Title: tolclofosmethyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397610
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 1.724646
Cl2 C11 1.723625
S3 P4 1.908941
P4 O7 1.582030
P4 O6 1.588536
P4 O5 1.642055
O5 C8 1.359009
O6 C15 1.430967
O7 C16 1.434815
C8 C11 1.390643
C8 C10 1.390029
C9 C14 1.498552
C9 C12 1.390696
C9 C13 1.391264
C10 C12 1.384505
C11 C13 1.383613
C12 H17 1.082887
C13 H18 1.082912
C14 H20 1.092430
C14 H21 1.089714
C14 H19 1.089690
C15 H23 1.089243
C15 H24 1.087594
C15 H22 1.091022
C16 H26 1.090078
C16 H25 1.089836
C16 H27 1.087305

Solvation input

CPCM Dielectric -0.01717576Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2235.40685790 Eh
Nuclear Repulsion 1760.09831892 Eh
Electronic Energy -3995.50517682 Eh
One Electron Energy -6582.64875398 Eh
Two Electron Energy 2587.14357716 Eh
Potential Energy -4465.57501845 Eh
Kinetic Energy 2230.16816055 Eh
Virial Ratio 2.00234901
Dispersion correction -0.014548976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.93158 -3.46621 0.46537
y 3.10345 -1.52199 1.58147
z -0.24469 0.39230 0.14761
μ [Debye] 4.20696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.4068579 Eh
Final Single Point Energy -2235.42140688
CPCM Dielectric -0.01717576 Eh
Nuclear Repulsion 1760.09831892 Eh
Dispersion correction -0.014548976 Eh

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