GENERAL INFO

Title: Demeton-S-methyl_CONF311_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385346
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 2.072297
S1 C7 1.825310
S2 C8 1.806153
S2 C9 1.816817
P3 O5 1.601729
P3 O4 1.593392
P3 O6 1.481511
O4 C11 1.435354
O5 C12 1.428744
C7 H14 1.089675
C7 H13 1.090266
C7 C8 1.515678
C8 H16 1.090766
C8 H15 1.093414
C9 H18 1.090981
C9 C10 1.517385
C9 H17 1.091883
C10 H21 1.090783
C10 H20 1.090508
C10 H19 1.090152
C11 H23 1.086943
C11 H24 1.089944
C11 H22 1.090575
C12 H25 1.090410
C12 H26 1.087621
C12 H27 1.092223

Solvation input

CPCM Dielectric -0.02274886Eh

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 -1601.28658085 Eh
Nuclear Repulsion 1150.75791546 Eh
Electronic Energy -2752.04449632 Eh
One Electron Energy -4494.94471242 Eh
Two Electron Energy 1742.90021611 Eh
Potential Energy -3198.29848563 Eh
Kinetic Energy 1597.01190478 Eh
Virial Ratio 2.00267667
Dispersion correction -0.010743381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.56662 11.07300 -0.49362
y -1.54174 1.87471 0.33297
z -4.77555 4.67144 -0.10411
μ [Debye] 1.53641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28658085 Eh
Final Single Point Energy -1601.29732423
CPCM Dielectric -0.02274886 Eh
Nuclear Repulsion 1150.75791546 Eh
Dispersion correction -0.010743381 Eh

Report data Creative Commons License
This HTML file Creative Commons License