GENERAL INFO

Title: Oxydemeton-methyl_CONF437_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381764
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 O6 1.518227
S1 C10 1.820124
S1 C8 1.817628
S2 P3 2.070604
S2 C9 1.831277
P3 O5 1.595483
P3 O4 1.592583
P3 O7 1.483673
O4 C12 1.439432
O5 C13 1.434680
C8 C9 1.511203
C8 H14 1.091885
C8 H15 1.089608
C9 H17 1.088443
C9 H16 1.089488
C10 H18 1.091019
C10 H19 1.091860
C10 C11 1.513264
C11 H20 1.089634
C11 H21 1.088989
C11 H22 1.088047
C12 H23 1.086282
C12 H25 1.088881
C12 H24 1.090078
C13 H27 1.091127
C13 H26 1.086500
C13 H28 1.089286

Solvation input

CPCM Dielectric -0.04350435Eh

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 -1676.49992060 Eh
Nuclear Repulsion 1286.54493252 Eh
Electronic Energy -2963.04485313 Eh
One Electron Energy -4868.91602082 Eh
Two Electron Energy 1905.87116770 Eh
Potential Energy -3348.38897866 Eh
Kinetic Energy 1671.88905806 Eh
Virial Ratio 2.00275788
Dispersion correction -0.011367336 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.52664 10.07938 0.55274
y -3.34819 3.45275 0.10456
z -9.28988 7.18365 -2.10623
μ [Debye] 5.54127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.4999206 Eh
Final Single Point Energy -1676.51128794
CPCM Dielectric -0.04350435 Eh
Nuclear Repulsion 1286.54493252 Eh
Dispersion correction -0.011367336 Eh

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