GENERAL INFO

Title: Demeton-S-methyl_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385322
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 C7 1.826864
S1 P3 2.075718
S2 C8 1.803381
S2 C9 1.819079
P3 O4 1.601983
P3 O5 1.596346
P3 O6 1.479533
O4 C11 1.434867
O5 C12 1.425953
C7 H13 1.091723
C7 H14 1.089102
C7 C8 1.516633
C8 H16 1.093288
C8 H15 1.091068
C9 H18 1.091501
C9 H17 1.089564
C9 C10 1.516989
C10 H19 1.090554
C10 H21 1.090363
C10 H20 1.090683
C11 H24 1.087044
C11 H23 1.090905
C11 H22 1.090724
C12 H25 1.091772
C12 H26 1.089866
C12 H27 1.087893

Solvation input

CPCM Dielectric -0.02424111Eh

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 -1601.28618471 Eh
Nuclear Repulsion 1197.84178591 Eh
Electronic Energy -2799.12797062 Eh
One Electron Energy -4589.47958392 Eh
Two Electron Energy 1790.35161329 Eh
Potential Energy -3198.30168979 Eh
Kinetic Energy 1597.01550508 Eh
Virial Ratio 2.00267416
Dispersion correction -0.012193607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.57167 5.99696 0.42529
y -5.96254 6.56261 0.60007
z -4.99112 4.37558 -0.61554
μ [Debye] 2.43779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28618471 Eh
Final Single Point Energy -1601.29837832
CPCM Dielectric -0.02424111 Eh
Nuclear Repulsion 1197.84178591 Eh
Dispersion correction -0.012193607 Eh

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