GENERAL INFO

Title: Fenthion_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383447
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 1.774802
S1 C14 1.812531
S2 P3 1.915159
P3 O6 1.592086
P3 O4 1.615488
P3 O5 1.592033
O4 C8 1.375130
O5 C15 1.430617
O6 C16 1.431320
C7 C9 1.402465
C7 C10 1.391843
C7 C13 1.497029
C8 C11 1.384189
C8 C10 1.384758
C9 C12 1.391687
C10 H17 1.083648
C11 H18 1.082187
C11 C12 1.385482
C12 H19 1.082148
C13 H21 1.092086
C13 H22 1.089251
C13 H20 1.089672
C14 H23 1.088369
C14 H25 1.089889
C14 H24 1.088381
C15 H27 1.089667
C15 H26 1.086980
C15 H28 1.090673
C16 H31 1.090330
C16 H29 1.086982
C16 H30 1.090067

Solvation input

CPCM Dielectric -0.01909082Eh

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 -1753.70848994 Eh
Nuclear Repulsion 1530.50199812 Eh
Electronic Energy -3284.21048806 Eh
One Electron Energy -5456.34105535 Eh
Two Electron Energy 2172.13056729 Eh
Potential Energy -3502.53823809 Eh
Kinetic Energy 1748.82974815 Eh
Virial Ratio 2.00278972
Dispersion correction -0.013497186 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.84694 7.59025 0.74332
y -3.41296 3.11145 -0.30151
z 4.86452 -4.09483 0.76969
μ [Debye] 2.82569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70848994 Eh
Final Single Point Energy -1753.72198712
CPCM Dielectric -0.01909082 Eh
Nuclear Repulsion 1530.50199812 Eh
Dispersion correction -0.013497186 Eh

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