GENERAL INFO

Title: Oxydemeton-methyl_CONF156_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381804
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C10 1.813815
S1 O6 1.519751
S1 C8 1.823697
S2 P3 2.075888
S2 C9 1.836586
P3 O4 1.587646
P3 O7 1.480023
P3 O5 1.592785
O4 C12 1.433549
O5 C13 1.436127
C8 C9 1.511120
C8 H14 1.092394
C8 H15 1.090995
C9 H16 1.088847
C9 H17 1.087959
C10 H19 1.091348
C10 C11 1.516316
C10 H18 1.091580
C11 H22 1.090168
C11 H21 1.089462
C11 H20 1.088996
C12 H25 1.086698
C12 H24 1.089454
C12 H23 1.089040
C13 H28 1.086287
C13 H26 1.089894
C13 H27 1.089333

Solvation input

CPCM Dielectric -0.04892958Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50019880 Eh
Nuclear Repulsion 1290.97676838 Eh
Electronic Energy -2967.47696718 Eh
One Electron Energy -4877.80910479 Eh
Two Electron Energy 1910.33213760 Eh
Potential Energy -3348.37548158 Eh
Kinetic Energy 1671.87528277 Eh
Virial Ratio 2.00276630
Dispersion correction -0.011559481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.76444 13.01769 -2.74676
y -0.45964 1.53464 1.07500
z -2.47030 0.78006 -1.69024
μ [Debye] 8.64107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5001988 Eh
Final Single Point Energy -1676.51175828
CPCM Dielectric -0.04892958 Eh
Nuclear Repulsion 1290.97676838 Eh
Dispersion correction -0.011559481 Eh

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