GENERAL INFO

Title: tolclofosmethyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397611
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 1.722908
Cl2 C11 1.721873
S3 P4 1.913335
P4 O7 1.587856
P4 O5 1.630584
P4 O6 1.590225
O5 C8 1.359601
O6 C15 1.429479
O7 C16 1.431143
C8 C10 1.389205
C8 C11 1.389844
C9 C14 1.498207
C9 C13 1.390482
C9 C12 1.390461
C10 C12 1.383665
C11 C13 1.384078
C12 H17 1.082364
C13 H18 1.082428
C14 H21 1.089367
C14 H19 1.091924
C14 H20 1.089355
C15 H22 1.087577
C15 H23 1.090199
C15 H24 1.088112
C16 H25 1.090585
C16 H26 1.087045
C16 H27 1.090379

Solvation input

CPCM Dielectric -0.01630603Eh

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 -2235.40650447 Eh
Nuclear Repulsion 1753.46373503 Eh
Electronic Energy -3988.87023950 Eh
One Electron Energy -6569.64209644 Eh
Two Electron Energy 2580.77185694 Eh
Potential Energy -4465.59710283 Eh
Kinetic Energy 2230.19059837 Eh
Virial Ratio 2.00233877
Dispersion correction -0.013859648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.91713 -1.53458 0.38255
y -0.49347 0.20182 -0.29165
z 5.20576 -5.12701 0.07875
μ [Debye] 1.23899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.40650447 Eh
Final Single Point Energy -2235.42036411
CPCM Dielectric -0.01630603 Eh
Nuclear Repulsion 1753.46373503 Eh
Dispersion correction -0.013859648 Eh

Report data Creative Commons License
This HTML file Creative Commons License