GENERAL INFO

Title: Demeton-S-methyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385341
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 1.834015
S1 P3 2.073803
S2 C8 1.812077
S2 C9 1.819317
P3 O4 1.594216
P3 O5 1.597513
P3 O6 1.482723
O4 C11 1.436248
O5 C12 1.431589
C7 C8 1.517543
C7 H14 1.090013
C7 H13 1.087853
C8 H16 1.089858
C8 H15 1.090685
C9 H18 1.091444
C9 C10 1.515832
C9 H17 1.091579
C10 H20 1.090297
C10 H21 1.089856
C10 H19 1.091899
C11 H23 1.090171
C11 H22 1.087077
C11 H24 1.090053
C12 H27 1.087287
C12 H25 1.091191
C12 H26 1.090074

Solvation input

CPCM Dielectric -0.02113297Eh

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 -1601.28910344 Eh
Nuclear Repulsion 1160.63595288 Eh
Electronic Energy -2761.92505632 Eh
One Electron Energy -4514.57399587 Eh
Two Electron Energy 1752.64893954 Eh
Potential Energy -3198.28587868 Eh
Kinetic Energy 1596.99677523 Eh
Virial Ratio 2.00268775
Dispersion correction -0.011771985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.59540 5.66655 1.07115
y -9.41284 9.03795 -0.37489
z -0.85261 0.86765 0.01504
μ [Debye] 2.88485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28910344 Eh
Final Single Point Energy -1601.30087543
CPCM Dielectric -0.02113297 Eh
Nuclear Repulsion 1160.63595288 Eh
Dispersion correction -0.011771985 Eh

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