GENERAL INFO

Title: Demeton-S-methyl_CONF171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385374
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 2.066302
S1 C7 1.836246
S2 C8 1.813491
S2 C9 1.819113
P3 O6 1.479575
P3 O5 1.592901
P3 O4 1.600350
O4 C11 1.431149
O5 C12 1.436054
C7 H13 1.088599
C7 C8 1.513987
C7 H14 1.090268
C8 H16 1.088574
C8 H15 1.091141
C9 H18 1.091124
C9 C10 1.515448
C9 H17 1.091875
C10 H21 1.090404
C10 H19 1.090144
C10 H20 1.091746
C11 H23 1.091335
C11 H22 1.090371
C11 H24 1.087363
C12 H26 1.090498
C12 H25 1.086996
C12 H27 1.089829

Solvation input

CPCM Dielectric -0.02549572Eh

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 -1601.28925457 Eh
Nuclear Repulsion 1163.53351873 Eh
Electronic Energy -2764.82277330 Eh
One Electron Energy -4519.52990875 Eh
Two Electron Energy 1754.70713545 Eh
Potential Energy -3198.28753347 Eh
Kinetic Energy 1596.99827890 Eh
Virial Ratio 2.00268690
Dispersion correction -0.012257914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.51601 7.41169 -1.10432
y -12.96817 11.29877 -1.66940
z -2.29267 1.40481 -0.88786
μ [Debye] 5.56573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28925457 Eh
Final Single Point Energy -1601.30151249
CPCM Dielectric -0.02549572 Eh
Nuclear Repulsion 1163.53351873 Eh
Dispersion correction -0.012257914 Eh

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