GENERAL INFO

Title: Demeton-S-methyl_CONF248_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385359
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 2.072397
S1 C7 1.827930
S2 C9 1.815822
S2 C8 1.818858
P3 O5 1.598279
P3 O6 1.481193
P3 O4 1.594358
O4 C11 1.435733
O5 C12 1.431735
C7 H13 1.089296
C7 C8 1.515107
C7 H14 1.090720
C8 H15 1.091405
C8 H16 1.089982
C9 H17 1.091955
C9 C10 1.515433
C9 H18 1.091529
C10 H19 1.090217
C10 H20 1.091954
C10 H21 1.090015
C11 H22 1.089889
C11 H24 1.086621
C11 H23 1.089690
C12 H27 1.086759
C12 H26 1.089816
C12 H25 1.090667

Solvation input

CPCM Dielectric -0.02289813Eh

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 -1601.28778184 Eh
Nuclear Repulsion 1129.18249652 Eh
Electronic Energy -2730.47027836 Eh
One Electron Energy -4451.64422906 Eh
Two Electron Energy 1721.17395070 Eh
Potential Energy -3198.29688018 Eh
Kinetic Energy 1597.00909834 Eh
Virial Ratio 2.00267919
Dispersion correction -0.009934030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.01589 9.34485 0.32896
y -7.09493 7.06267 -0.03226
z 4.79252 -3.58774 1.20478
μ [Debye] 3.17547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28778184 Eh
Final Single Point Energy -1601.29771587
CPCM Dielectric -0.02289813 Eh
Nuclear Repulsion 1129.18249652 Eh
Dispersion correction -0.009934030 Eh

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