GENERAL INFO

Title: Oxydemeton-methyl_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381874
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 1.498986
S1 C10 1.825240
S1 C8 1.835719
S2 P3 2.100091
S2 C9 1.823066
P3 O5 1.602338
P3 O7 1.470636
P3 O4 1.580444
O4 C12 1.425167
O5 C13 1.422351
C8 H15 1.092778
C8 H14 1.091542
C8 C9 1.515251
C9 H16 1.088667
C9 H17 1.090655
C10 H18 1.092107
C10 C11 1.516492
C10 H19 1.092172
C11 H20 1.088303
C11 H22 1.089298
C11 H21 1.090169
C12 H25 1.089710
C12 H23 1.085694
C12 H24 1.088790
C13 H27 1.087220
C13 H28 1.092007
C13 H26 1.090012

Total SCF energy

Value Units
Total Energy -1676.47685155 Eh
Nuclear Repulsion 1319.30512321 Eh
Electronic Energy -2995.78197475 Eh
One Electron Energy -4934.10698139 Eh
Two Electron Energy 1938.32500664 Eh
Potential Energy -3348.41508907 Eh
Kinetic Energy 1671.93823752 Eh
Virial Ratio 2.00271458
Dispersion correction -0.012185580 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.19132 10.26034 -0.93098
y -4.71725 4.60229 -0.11496
z -1.58097 2.50910 0.92813
μ [Debye] 3.35417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47685155 Eh
Final Single Point Energy -1676.48903713
Nuclear Repulsion 1319.30512321 Eh
Dispersion correction -0.012185580 Eh

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