GENERAL INFO

Title: Fenthion_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383426
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 1.761719
S1 C14 1.799344
S2 P3 1.916431
P3 O4 1.613938
P3 O6 1.592473
P3 O5 1.593085
O4 C8 1.382317
O5 C15 1.433275
O6 C16 1.432945
C7 C10 1.389013
C7 C13 1.497763
C7 C9 1.404420
C8 C10 1.387048
C8 C11 1.381007
C9 C12 1.391163
C10 H17 1.082819
C11 C12 1.387201
C11 H18 1.082205
C12 H19 1.080768
C13 H20 1.088490
C13 H21 1.092176
C13 H22 1.092423
C14 H23 1.088994
C14 H24 1.088586
C14 H25 1.088730
C15 H26 1.089618
C15 H28 1.086261
C15 H27 1.090003
C16 H29 1.086291
C16 H31 1.089381
C16 H30 1.089718

Solvation input

CPCM Dielectric -0.02324203Eh

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 -1753.70110487 Eh
Nuclear Repulsion 1532.64391866 Eh
Electronic Energy -3286.34502354 Eh
One Electron Energy -5460.96049406 Eh
Two Electron Energy 2174.61547052 Eh
Potential Energy -3502.52968212 Eh
Kinetic Energy 1748.82857725 Eh
Virial Ratio 2.00278617
Dispersion correction -0.012985443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.32057 6.53912 0.21856
y 0.21058 0.62349 0.83407
z 1.04156 -0.65352 0.38804
μ [Debye] 2.40333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70110487 Eh
Final Single Point Energy -1753.71409032
CPCM Dielectric -0.02324203 Eh
Nuclear Repulsion 1532.64391866 Eh
Dispersion correction -0.012985443 Eh

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