GENERAL INFO

Title: Demeton-S-methyl_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385340
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 2.085488
S1 C7 1.829275
S2 C8 1.812974
S2 C9 1.819264
P3 O5 1.596736
P3 O6 1.477401
P3 O4 1.589978
O4 C11 1.428207
O5 C12 1.431408
C7 H13 1.089650
C7 H14 1.090329
C7 C8 1.514442
C8 H16 1.092915
C8 H15 1.090831
C9 H18 1.092029
C9 C10 1.514863
C9 H17 1.088963
C10 H20 1.091755
C10 H19 1.089755
C10 H21 1.090034
C11 H22 1.087014
C11 H24 1.089970
C11 H23 1.091465
C12 H26 1.087226
C12 H25 1.090314
C12 H27 1.090620

Solvation input

CPCM Dielectric -0.02374053Eh

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 -1601.28654661 Eh
Nuclear Repulsion 1179.73406296 Eh
Electronic Energy -2781.02060956 Eh
One Electron Energy -4552.33120220 Eh
Two Electron Energy 1771.31059263 Eh
Potential Energy -3198.29499324 Eh
Kinetic Energy 1597.00844663 Eh
Virial Ratio 2.00267882
Dispersion correction -0.012536793 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.16440 4.87230 0.70790
y -3.09186 3.60784 0.51598
z 6.33898 -4.85244 1.48655
μ [Debye] 4.38575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28654661 Eh
Final Single Point Energy -1601.2990834
CPCM Dielectric -0.02374053 Eh
Nuclear Repulsion 1179.73406296 Eh
Dispersion correction -0.012536793 Eh

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