GENERAL INFO

Title: Demeton-S-methyl_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385316
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 2.081894
S1 C7 1.832981
S2 C8 1.812004
S2 C9 1.817509
P3 O4 1.594637
P3 O5 1.591374
P3 O6 1.478400
O4 C11 1.432567
O5 C12 1.429349
C7 H13 1.090314
C7 C8 1.516044
C7 H14 1.088026
C8 H15 1.090545
C8 H16 1.091459
C9 H17 1.090972
C9 H18 1.091414
C9 C10 1.517078
C10 H21 1.090420
C10 H19 1.090330
C10 H20 1.090488
C11 H22 1.089982
C11 H24 1.087083
C11 H23 1.090232
C12 H25 1.087259
C12 H26 1.089729
C12 H27 1.091555

Solvation input

CPCM Dielectric -0.02542499Eh

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 -1601.28934914 Eh
Nuclear Repulsion 1123.64348953 Eh
Electronic Energy -2724.93283867 Eh
One Electron Energy -4440.36189037 Eh
Two Electron Energy 1715.42905170 Eh
Potential Energy -3198.29125364 Eh
Kinetic Energy 1597.00190450 Eh
Virial Ratio 2.00268468
Dispersion correction -0.009962814 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.26191 12.46244 0.20053
y 6.77077 -4.17795 2.59282
z -3.65158 3.44154 -0.21005
μ [Debye] 6.63163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28934914 Eh
Final Single Point Energy -1601.29931196
CPCM Dielectric -0.02542499 Eh
Nuclear Repulsion 1123.64348953 Eh
Dispersion correction -0.009962814 Eh

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