GENERAL INFO

Title: Fenthion_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383405
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 1.761229
S1 C14 1.798991
S2 P3 1.916497
P3 O4 1.614702
P3 O6 1.592190
P3 O5 1.592178
O4 C8 1.386384
O5 C15 1.433961
O6 C16 1.432443
C7 C10 1.387995
C7 C9 1.405889
C7 C13 1.497410
C8 C10 1.384476
C8 C11 1.380867
C9 C12 1.391505
C10 H17 1.083168
C11 C12 1.387830
C11 H18 1.081954
C12 H19 1.080823
C13 H20 1.092495
C13 H21 1.088696
C13 H22 1.092365
C14 H25 1.088952
C14 H23 1.088945
C14 H24 1.088735
C15 H26 1.089855
C15 H27 1.090189
C15 H28 1.086648
C16 H30 1.086821
C16 H29 1.090258
C16 H31 1.090149

Solvation input

CPCM Dielectric -0.02286775Eh

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 -1753.70195109 Eh
Nuclear Repulsion 1534.46174676 Eh
Electronic Energy -3288.16369785 Eh
One Electron Energy -5464.67711261 Eh
Two Electron Energy 2176.51341477 Eh
Potential Energy -3502.53182161 Eh
Kinetic Energy 1748.82987052 Eh
Virial Ratio 2.00278591
Dispersion correction -0.013021522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.38498 6.62274 0.23776
y -1.34144 0.83311 -0.50833
z 1.21205 -0.33072 0.88133
μ [Debye] 2.65575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70195109 Eh
Final Single Point Energy -1753.71497261
CPCM Dielectric -0.02286775 Eh
Nuclear Repulsion 1534.46174676 Eh
Dispersion correction -0.013021522 Eh

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