GENERAL INFO

Title: Fenthion_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383435
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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
S1 C14 1.810966
S1 C9 1.774299
S2 P3 1.912195
P3 O5 1.591835
P3 O4 1.612525
P3 O6 1.597063
O4 C8 1.383806
O5 C15 1.431948
O6 C16 1.429107
C7 C9 1.402314
C7 C10 1.392168
C7 C13 1.497551
C8 C11 1.383198
C8 C10 1.383448
C9 C12 1.391945
C10 H17 1.083419
C11 H18 1.082186
C11 C12 1.384796
C12 H19 1.082096
C13 H21 1.092018
C13 H22 1.089244
C13 H20 1.089079
C14 H25 1.089706
C14 H24 1.088527
C14 H23 1.088571
C15 H27 1.090861
C15 H28 1.086988
C15 H26 1.090158
C16 H29 1.087089
C16 H30 1.089886
C16 H31 1.089980

Solvation input

CPCM Dielectric -0.02001729Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1753.70776702 Eh
Nuclear Repulsion 1536.98177282 Eh
Electronic Energy -3290.68953983 Eh
One Electron Energy -5469.02805468 Eh
Two Electron Energy 2178.33851485 Eh
Potential Energy -3502.55099087 Eh
Kinetic Energy 1748.84322386 Eh
Virial Ratio 2.00278158
Dispersion correction -0.013860068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.14687 11.45490 -0.69197
y 2.17095 -1.37760 0.79335
z 4.19246 -3.71627 0.47619
μ [Debye] 2.93684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70776702 Eh
Final Single Point Energy -1753.72162708
CPCM Dielectric -0.02001729 Eh
Nuclear Repulsion 1536.98177282 Eh
Dispersion correction -0.013860068 Eh

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