GENERAL INFO

Title: Demeton-S-methyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385323
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 P3 2.084010
S1 C7 1.833518
S2 C9 1.824255
S2 C8 1.813961
P3 O5 1.591138
P3 O4 1.593518
P3 O6 1.478590
O4 C11 1.431108
O5 C12 1.428640
C7 H14 1.086215
C7 H13 1.090421
C7 C8 1.516646
C8 H15 1.090442
C8 H16 1.091058
C9 C10 1.516772
C9 H18 1.091617
C9 H17 1.091256
C10 H20 1.088983
C10 H21 1.090041
C10 H19 1.092192
C11 H23 1.087337
C11 H24 1.090108
C11 H22 1.090550
C12 H26 1.091799
C12 H25 1.089725
C12 H27 1.087418

Solvation input

CPCM Dielectric -0.02229354Eh

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 -1601.28763089 Eh
Nuclear Repulsion 1154.80787363 Eh
Electronic Energy -2756.09550452 Eh
One Electron Energy -4502.83114281 Eh
Two Electron Energy 1746.73563829 Eh
Potential Energy -3198.29345349 Eh
Kinetic Energy 1597.00582260 Eh
Virial Ratio 2.00268115
Dispersion correction -0.011336305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10737 6.47908 1.37172
y -3.06263 3.85043 0.78780
z 1.05158 -0.49088 0.56070
μ [Debye] 4.26585

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28763089 Eh
Final Single Point Energy -1601.2989672
CPCM Dielectric -0.02229354 Eh
Nuclear Repulsion 1154.80787363 Eh
Dispersion correction -0.011336305 Eh

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