GENERAL INFO

Title: Demeton-S-methyl_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385344
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 C7 1.836834
S1 P3 2.081957
S2 C9 1.825197
S2 C8 1.813379
P3 O5 1.595695
P3 O4 1.590286
P3 O6 1.478981
O4 C11 1.429444
O5 C12 1.432731
C7 C8 1.514898
C7 H14 1.088249
C7 H13 1.089809
C8 H16 1.091458
C8 H15 1.089874
C9 C10 1.516205
C9 H18 1.091533
C9 H17 1.090905
C10 H20 1.089769
C10 H21 1.090160
C10 H19 1.092062
C11 H24 1.089694
C11 H22 1.087192
C11 H23 1.091688
C12 H27 1.090481
C12 H26 1.086973
C12 H25 1.090195

Solvation input

CPCM Dielectric -0.02252040Eh

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 -1601.28763219 Eh
Nuclear Repulsion 1141.77728753 Eh
Electronic Energy -2743.06491972 Eh
One Electron Energy -4476.63690485 Eh
Two Electron Energy 1733.57198513 Eh
Potential Energy -3198.28580796 Eh
Kinetic Energy 1596.99817577 Eh
Virial Ratio 2.00268595
Dispersion correction -0.010729383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.88901 7.14992 1.26091
y -2.51313 3.34725 0.83411
z 1.07926 -0.36837 0.71089
μ [Debye] 4.24640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28763219 Eh
Final Single Point Energy -1601.29836157
CPCM Dielectric -0.0225204 Eh
Nuclear Repulsion 1141.77728753 Eh
Dispersion correction -0.010729383 Eh

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