GENERAL INFO

Title: tolclofosmethyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397606
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 1.721861
Cl2 C11 1.722800
S3 P4 1.908783
P4 O5 1.630801
P4 O6 1.588741
P4 O7 1.595402
O5 C8 1.359127
O6 C15 1.434715
O7 C16 1.431250
C8 C11 1.388130
C8 C10 1.388273
C9 C14 1.498293
C9 C13 1.391052
C9 C12 1.390937
C10 C12 1.383569
C11 C13 1.383833
C12 H17 1.082303
C13 H18 1.082391
C14 H19 1.089220
C14 H21 1.089504
C14 H20 1.091854
C15 H23 1.089385
C15 H22 1.087091
C15 H24 1.090022
C16 H27 1.090787
C16 H25 1.090697
C16 H26 1.086708

Solvation input

CPCM Dielectric -0.01900752Eh

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 -2235.40700649 Eh
Nuclear Repulsion 1756.28584399 Eh
Electronic Energy -3991.69285048 Eh
One Electron Energy -6575.28436566 Eh
Two Electron Energy 2583.59151517 Eh
Potential Energy -4465.59991571 Eh
Kinetic Energy 2230.19290922 Eh
Virial Ratio 2.00233796
Dispersion correction -0.014103511 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.47671 -1.25487 0.22184
y -0.87866 -0.31696 -1.19562
z -0.54582 0.83132 0.28550
μ [Debye] 3.17494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.40700649 Eh
Final Single Point Energy -2235.42111
CPCM Dielectric -0.01900752 Eh
Nuclear Repulsion 1756.28584399 Eh
Dispersion correction -0.014103511 Eh

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