GENERAL INFO

Title: Oxydemeton-methyl_CONF242_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381792
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 1.518554
S1 C8 1.824771
S1 C10 1.816034
S2 P3 2.079044
S2 C9 1.830601
P3 O7 1.480866
P3 O5 1.587903
P3 O4 1.592060
O4 C12 1.435247
O5 C13 1.432384
C8 H15 1.089257
C8 H14 1.091095
C8 C9 1.513217
C9 H17 1.089206
C9 H16 1.088230
C10 C11 1.515584
C10 H18 1.091609
C10 H19 1.090569
C11 H20 1.088599
C11 H21 1.090301
C11 H22 1.089280
C12 H23 1.086362
C12 H24 1.089270
C12 H25 1.089684
C13 H26 1.088820
C13 H28 1.086542
C13 H27 1.090726

Solvation input

CPCM Dielectric -0.05013864Eh

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 -1676.50051999 Eh
Nuclear Repulsion 1268.43318374 Eh
Electronic Energy -2944.93370374 Eh
One Electron Energy -4832.52367750 Eh
Two Electron Energy 1887.58997376 Eh
Potential Energy -3348.37167318 Eh
Kinetic Energy 1671.87115318 Eh
Virial Ratio 2.00276897
Dispersion correction -0.011312447 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.33620 9.95497 0.61876
y -4.60100 2.24115 -2.35984
z 7.87107 -4.88302 2.98805
μ [Debye] 9.80495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50051999 Eh
Final Single Point Energy -1676.51183244
CPCM Dielectric -0.05013864 Eh
Nuclear Repulsion 1268.43318374 Eh
Dispersion correction -0.011312447 Eh

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