GENERAL INFO

Title: Oxydemeton-methyl_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381756
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 1.518359
S1 C10 1.818380
S1 C8 1.822404
S2 P3 2.079789
S2 C9 1.832562
P3 O5 1.591337
P3 O7 1.481154
P3 O4 1.588670
O4 C12 1.433526
O5 C13 1.435716
C8 H14 1.089363
C8 H15 1.090432
C8 C9 1.515601
C9 H17 1.089345
C9 H16 1.088073
C10 H18 1.091138
C10 H19 1.091084
C10 C11 1.516468
C11 H22 1.089822
C11 H21 1.089146
C11 H20 1.089349
C12 H23 1.090798
C12 H25 1.086514
C12 H24 1.089041
C13 H28 1.090062
C13 H26 1.089174
C13 H27 1.086561

Solvation input

CPCM Dielectric -0.04159850Eh

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 -1676.50017395 Eh
Nuclear Repulsion 1301.19755253 Eh
Electronic Energy -2977.69772648 Eh
One Electron Energy -4897.74612828 Eh
Two Electron Energy 1920.04840180 Eh
Potential Energy -3348.36472238 Eh
Kinetic Energy 1671.86454843 Eh
Virial Ratio 2.00277273
Dispersion correction -0.012806800 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.08479 3.11332 2.02854
y 2.03573 -0.45162 1.58411
z -5.03144 4.91991 -0.11154
μ [Debye] 6.54818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50017395 Eh
Final Single Point Energy -1676.51298075
CPCM Dielectric -0.0415985 Eh
Nuclear Repulsion 1301.19755253 Eh
Dispersion correction -0.012806800 Eh

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