GENERAL INFO

Title: Demeton-S-methyl_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385325
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 2.078850
S1 C7 1.831737
S2 C8 1.810675
S2 C9 1.821513
P3 O5 1.589749
P3 O6 1.479014
P3 O4 1.594101
O4 C11 1.432580
O5 C12 1.429691
C7 H13 1.090953
C7 H14 1.089773
C7 C8 1.513355
C8 H16 1.093188
C8 H15 1.088790
C9 H18 1.092199
C9 C10 1.514132
C9 H17 1.088937
C10 H19 1.091804
C10 H21 1.089978
C10 H20 1.090333
C11 H22 1.087302
C11 H24 1.090730
C11 H23 1.089739
C12 H27 1.091568
C12 H25 1.087286
C12 H26 1.089830

Solvation input

CPCM Dielectric -0.02332120Eh

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 -1601.28603815 Eh
Nuclear Repulsion 1177.43587703 Eh
Electronic Energy -2778.72191519 Eh
One Electron Energy -4547.91656755 Eh
Two Electron Energy 1769.19465236 Eh
Potential Energy -3198.29751306 Eh
Kinetic Energy 1597.01147491 Eh
Virial Ratio 2.00267660
Dispersion correction -0.012326609 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.53263 5.35474 0.82212
y -3.66497 4.21428 0.54931
z 5.26963 -3.86358 1.40606
μ [Debye] 4.36910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28603815 Eh
Final Single Point Energy -1601.29836476
CPCM Dielectric -0.0233212 Eh
Nuclear Repulsion 1177.43587703 Eh
Dispersion correction -0.012326609 Eh

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