GENERAL INFO

Title: Oxydemeton-methyl_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381857
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 1.513615
S1 C8 1.823780
S1 C10 1.818970
S2 C9 1.830255
S2 P3 2.086422
P3 O5 1.588262
P3 O7 1.478355
P3 O4 1.593294
O4 C12 1.433020
O5 C13 1.430002
C8 C9 1.514241
C8 H14 1.091639
C8 H15 1.090181
C9 H16 1.088839
C9 H17 1.090315
C10 C11 1.515811
C10 H18 1.091613
C10 H19 1.092134
C11 H22 1.089936
C11 H21 1.090646
C11 H20 1.089087
C12 H23 1.086899
C12 H25 1.090772
C12 H24 1.089822
C13 H27 1.089567
C13 H28 1.091591
C13 H26 1.087249

Solvation input

CPCM Dielectric -0.03685361Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50344999 Eh
Nuclear Repulsion 1273.56702195 Eh
Electronic Energy -2950.07047194 Eh
One Electron Energy -4842.10715740 Eh
Two Electron Energy 1892.03668546 Eh
Potential Energy -3348.36392911 Eh
Kinetic Energy 1671.86047913 Eh
Virial Ratio 2.00277713
Dispersion correction -0.011544656 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.37127 6.47791 2.10664
y 1.85346 0.18170 2.03516
z -3.12255 4.15338 1.03083
μ [Debye] 7.89285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50344999 Eh
Final Single Point Energy -1676.51499464
CPCM Dielectric -0.03685361 Eh
Nuclear Repulsion 1273.56702195 Eh
Dispersion correction -0.011544656 Eh

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