GENERAL INFO

Title: Oxydemeton-methyl_CONF211_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381796
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 C8 1.829409
S1 O6 1.518681
S1 C10 1.815225
S2 P3 2.082580
S2 C9 1.827890
P3 O7 1.480667
P3 O5 1.592109
P3 O4 1.589565
O4 C12 1.433528
O5 C13 1.434754
C8 H15 1.090203
C8 C9 1.514027
C8 H14 1.091033
C9 H16 1.086494
C9 H17 1.090198
C10 C11 1.515878
C10 H19 1.091351
C10 H18 1.091490
C11 H22 1.088511
C11 H21 1.089318
C11 H20 1.090484
C12 H23 1.089003
C12 H24 1.086500
C12 H25 1.090997
C13 H26 1.086340
C13 H27 1.089835
C13 H28 1.089375

Solvation input

CPCM Dielectric -0.05015985Eh

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 -1676.50039671 Eh
Nuclear Repulsion 1272.19407405 Eh
Electronic Energy -2948.69447076 Eh
One Electron Energy -4839.81045533 Eh
Two Electron Energy 1891.11598457 Eh
Potential Energy -3348.36351394 Eh
Kinetic Energy 1671.86311722 Eh
Virial Ratio 2.00277372
Dispersion correction -0.011545394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.59303 8.96525 1.37222
y -9.21050 5.93361 -3.27689
z 4.99596 -3.15011 1.84585
μ [Debye] 10.17614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50039671 Eh
Final Single Point Energy -1676.51194211
CPCM Dielectric -0.05015985 Eh
Nuclear Repulsion 1272.19407405 Eh
Dispersion correction -0.011545394 Eh

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