GENERAL INFO

Title: Fenthion_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383414
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 C9 1.761241
S1 C14 1.799293
S2 P3 1.916988
P3 O6 1.592991
P3 O4 1.614829
P3 O5 1.591684
O4 C8 1.386129
O5 C15 1.432042
O6 C16 1.433496
C7 C9 1.405448
C7 C10 1.388357
C7 C13 1.497538
C8 C11 1.380050
C8 C10 1.385566
C9 C12 1.391663
C10 H17 1.083021
C11 H18 1.082122
C11 C12 1.387177
C12 H19 1.080759
C13 H21 1.088505
C13 H22 1.092312
C13 H20 1.092239
C14 H25 1.088555
C14 H23 1.088733
C14 H24 1.088624
C15 H28 1.086454
C15 H27 1.089671
C15 H26 1.089901
C16 H29 1.089597
C16 H30 1.086309
C16 H31 1.089593

Solvation input

CPCM Dielectric -0.02299316Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.70185674 Eh
Nuclear Repulsion 1535.79489534 Eh
Electronic Energy -3289.49675208 Eh
One Electron Energy -5467.33000898 Eh
Two Electron Energy 2177.83325691 Eh
Potential Energy -3502.53878576 Eh
Kinetic Energy 1748.83692903 Eh
Virial Ratio 2.00278181
Dispersion correction -0.013059888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.41750 6.57404 0.15655
y 1.01218 -1.30140 -0.28921
z 0.12852 0.39860 0.52711
μ [Debye] 1.57919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70185674 Eh
Final Single Point Energy -1753.71491662
CPCM Dielectric -0.02299316 Eh
Nuclear Repulsion 1535.79489534 Eh
Dispersion correction -0.013059888 Eh

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