GENERAL INFO

Title: Oxydemeton-methyl_CONF310_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381892
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 C8 1.834450
S1 C10 1.828199
S1 O6 1.500927
S2 P3 2.076342
S2 C9 1.828348
P3 O7 1.477103
P3 O5 1.603096
P3 O4 1.593860
O4 C12 1.426476
O5 C13 1.421623
C8 C9 1.514108
C8 H15 1.090980
C8 H14 1.089949
C9 H17 1.087501
C9 H16 1.088582
C10 H18 1.091668
C10 H19 1.090664
C10 C11 1.516789
C11 H21 1.089320
C11 H20 1.090325
C11 H22 1.088201
C12 H23 1.087036
C12 H24 1.090687
C12 H25 1.090404
C13 H27 1.087204
C13 H28 1.092543
C13 H26 1.090229

Total SCF energy

Value Units
Total Energy -1676.47908719 Eh
Nuclear Repulsion 1280.82370998 Eh
Electronic Energy -2957.30279717 Eh
One Electron Energy -4856.64167040 Eh
Two Electron Energy 1899.33887323 Eh
Potential Energy -3348.40344412 Eh
Kinetic Energy 1671.92435693 Eh
Virial Ratio 2.00272424
Dispersion correction -0.011806277 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.97429 6.17458 1.20029
y -0.23865 1.10916 0.87051
z -9.93914 8.98335 -0.95578
μ [Debye] 4.48395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47908719 Eh
Final Single Point Energy -1676.49089347
Nuclear Repulsion 1280.82370998 Eh
Dispersion correction -0.011806277 Eh

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