GENERAL INFO

Title: Demeton-S-methyl_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385364
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 P3 2.070936
S1 C7 1.833444
S2 C8 1.812583
S2 C9 1.818555
P3 O6 1.481232
P3 O4 1.598112
P3 O5 1.595178
O4 C11 1.431668
O5 C12 1.435460
C7 H13 1.090567
C7 C8 1.515809
C7 H14 1.088375
C8 H15 1.090785
C8 H16 1.091426
C9 H17 1.090998
C9 H18 1.091598
C9 C10 1.517028
C10 H21 1.090552
C10 H19 1.090504
C10 H20 1.090685
C11 H23 1.087500
C11 H22 1.091379
C11 H24 1.090104
C12 H25 1.090456
C12 H27 1.090150
C12 H26 1.087241

Solvation input

CPCM Dielectric -0.02339832Eh

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 -1601.28907747 Eh
Nuclear Repulsion 1117.30860343 Eh
Electronic Energy -2718.59768091 Eh
One Electron Energy -4427.91203676 Eh
Two Electron Energy 1709.31435585 Eh
Potential Energy -3198.28903471 Eh
Kinetic Energy 1596.99995724 Eh
Virial Ratio 2.00268574
Dispersion correction -0.009710553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.62191 11.83242 0.21051
y 0.86112 0.39412 1.25523
z -2.23062 2.53055 0.29994
μ [Debye] 3.32372

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28907747 Eh
Final Single Point Energy -1601.29878802
CPCM Dielectric -0.02339832 Eh
Nuclear Repulsion 1117.30860343 Eh
Dispersion correction -0.009710553 Eh

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