GENERAL INFO

Title: Oxydemeton-methyl_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381778
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 1.819293
S1 O6 1.517053
S1 C8 1.822781
S2 P3 2.075563
S2 C9 1.827320
P3 O4 1.592188
P3 O5 1.594739
P3 O7 1.483753
O4 C12 1.438446
O5 C13 1.433929
C8 H15 1.091289
C8 H14 1.091061
C8 C9 1.515338
C9 H16 1.088123
C9 H17 1.089987
C10 H18 1.091549
C10 C11 1.516077
C10 H19 1.092269
C11 H21 1.088931
C11 H20 1.089185
C11 H22 1.090879
C12 H23 1.086813
C12 H24 1.089795
C12 H25 1.089618
C13 H28 1.089426
C13 H26 1.087053
C13 H27 1.091104

Solvation input

CPCM Dielectric -0.04328025Eh

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 -1676.50010732 Eh
Nuclear Repulsion 1281.16596272 Eh
Electronic Energy -2957.66607005 Eh
One Electron Energy -4857.48520835 Eh
Two Electron Energy 1899.81913830 Eh
Potential Energy -3348.36365608 Eh
Kinetic Energy 1671.86354875 Eh
Virial Ratio 2.00277329
Dispersion correction -0.011819049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.78660 6.42884 1.64224
y 1.84961 0.30173 2.15134
z -9.59489 9.34093 -0.25396
μ [Debye] 6.90963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50010732 Eh
Final Single Point Energy -1676.51192637
CPCM Dielectric -0.04328025 Eh
Nuclear Repulsion 1281.16596272 Eh
Dispersion correction -0.011819049 Eh

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