GENERAL INFO

Title: Fenthion_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383404
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 1.799407
S1 C9 1.761450
S2 P3 1.918362
P3 O5 1.591419
P3 O4 1.615273
P3 O6 1.591535
O4 C8 1.388334
O5 C15 1.433897
O6 C16 1.432799
C7 C10 1.388234
C7 C9 1.405875
C7 C13 1.497939
C8 C11 1.380651
C8 C10 1.385454
C9 C12 1.391270
C10 H17 1.083333
C11 C12 1.388126
C11 H18 1.081377
C12 H19 1.080841
C13 H21 1.092314
C13 H20 1.088521
C13 H22 1.092400
C14 H24 1.088936
C14 H25 1.088641
C14 H23 1.088585
C15 H26 1.089003
C15 H28 1.089512
C15 H27 1.086347
C16 H31 1.086450
C16 H30 1.089461
C16 H29 1.089812

Solvation input

CPCM Dielectric -0.02161352Eh

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 -1753.70049035 Eh
Nuclear Repulsion 1534.42983933 Eh
Electronic Energy -3288.13032969 Eh
One Electron Energy -5464.55636414 Eh
Two Electron Energy 2176.42603446 Eh
Potential Energy -3502.53111391 Eh
Kinetic Energy 1748.83062356 Eh
Virial Ratio 2.00278464
Dispersion correction -0.012852280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.29015 7.30746 0.01731
y 0.06179 0.03435 0.09613
z 2.76366 -2.60424 0.15942
μ [Debye] 0.47522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70049035 Eh
Final Single Point Energy -1753.71334263
CPCM Dielectric -0.02161352 Eh
Nuclear Repulsion 1534.42983933 Eh
Dispersion correction -0.012852280 Eh

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