GENERAL INFO

Title: Demeton-S-methyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385328
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 1.825906
S1 P3 2.081381
S2 C8 1.806051
S2 C9 1.816232
P3 O6 1.480367
P3 O5 1.586752
P3 O4 1.599436
O4 C11 1.431332
O5 C12 1.427117
C7 H14 1.088423
C7 H13 1.091215
C7 C8 1.515443
C8 H16 1.092701
C8 H15 1.091493
C9 C10 1.515347
C9 H17 1.091440
C9 H18 1.090375
C10 H19 1.090560
C10 H21 1.091940
C10 H20 1.090431
C11 H24 1.090385
C11 H22 1.087420
C11 H23 1.090431
C12 H27 1.090739
C12 H26 1.087370
C12 H25 1.090234

Solvation input

CPCM Dielectric -0.02357238Eh

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 -1601.28735511 Eh
Nuclear Repulsion 1188.73113172 Eh
Electronic Energy -2790.01848683 Eh
One Electron Energy -4571.11111599 Eh
Two Electron Energy 1781.09262916 Eh
Potential Energy -3198.30043858 Eh
Kinetic Energy 1597.01308348 Eh
Virial Ratio 2.00267642
Dispersion correction -0.011778450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.05952 10.00333 -0.05619
y -0.00163 1.45154 1.44991
z -0.92986 1.30332 0.37346
μ [Debye] 3.80834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28735511 Eh
Final Single Point Energy -1601.29913356
CPCM Dielectric -0.02357238 Eh
Nuclear Repulsion 1188.73113172 Eh
Dispersion correction -0.011778450 Eh

Report data Creative Commons License
This HTML file Creative Commons License