GENERAL INFO

Title: Demeton-S-methyl_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385363
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 2.082902
S1 C7 1.836798
S2 C9 1.820671
S2 C8 1.813681
P3 O5 1.589042
P3 O6 1.478209
P3 O4 1.595154
O4 C11 1.431293
O5 C12 1.428666
C7 H13 1.088574
C7 C8 1.516063
C7 H14 1.089723
C8 H16 1.089177
C8 H15 1.090678
C9 C10 1.515801
C9 H17 1.091365
C9 H18 1.091307
C10 H19 1.090165
C10 H20 1.089904
C10 H21 1.092023
C11 H24 1.087271
C11 H22 1.090213
C11 H23 1.090887
C12 H27 1.089779
C12 H26 1.087427
C12 H25 1.091683

Solvation input

CPCM Dielectric -0.02199873Eh

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 -1601.28914681 Eh
Nuclear Repulsion 1151.87898440 Eh
Electronic Energy -2753.16813121 Eh
One Electron Energy -4497.03540374 Eh
Two Electron Energy 1743.86727253 Eh
Potential Energy -3198.29453720 Eh
Kinetic Energy 1597.00539039 Eh
Virial Ratio 2.00268237
Dispersion correction -0.011181521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.99715 6.43911 1.44196
y -4.29054 5.01118 0.72064
z 1.52793 -0.92079 0.60714
μ [Debye] 4.37837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28914681 Eh
Final Single Point Energy -1601.30032833
CPCM Dielectric -0.02199873 Eh
Nuclear Repulsion 1151.8789844 Eh
Dispersion correction -0.011181521 Eh

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