GENERAL INFO

Title: Demeton-S-methyl_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385379
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 2.064109
S1 C7 1.837057
S2 C8 1.814262
S2 C9 1.819705
P3 O4 1.601356
P3 O6 1.478984
P3 O5 1.592422
O4 C11 1.429882
O5 C12 1.436363
C7 H13 1.088951
C7 C8 1.516493
C7 H14 1.089663
C8 H16 1.088909
C8 H15 1.090604
C9 H18 1.091894
C9 C10 1.515772
C9 H17 1.091201
C10 H19 1.090392
C10 H20 1.089938
C10 H21 1.092111
C11 H23 1.091677
C11 H22 1.089941
C11 H24 1.087227
C12 H26 1.086993
C12 H27 1.090714
C12 H25 1.089156

Solvation input

CPCM Dielectric -0.02575867Eh

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 -1601.28958303 Eh
Nuclear Repulsion 1165.67901254 Eh
Electronic Energy -2766.96859557 Eh
One Electron Energy -4523.81509280 Eh
Two Electron Energy 1756.84649723 Eh
Potential Energy -3198.29451489 Eh
Kinetic Energy 1597.00493186 Eh
Virial Ratio 2.00268293
Dispersion correction -0.012525845 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.82430 7.05630 -0.76800
y -8.18154 7.83197 -0.34957
z -10.47001 8.50455 -1.96546
μ [Debye] 5.43673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28958303 Eh
Final Single Point Energy -1601.30210887
CPCM Dielectric -0.02575867 Eh
Nuclear Repulsion 1165.67901254 Eh
Dispersion correction -0.012525845 Eh

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