GENERAL INFO

Title: Demeton-S-methyl_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385315
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 1.837523
S1 P3 2.078136
S2 C9 1.818545
S2 C8 1.813564
P3 O4 1.589730
P3 O6 1.478579
P3 O5 1.594782
O4 C11 1.428794
O5 C12 1.433079
C7 H14 1.089305
C7 H13 1.089648
C7 C8 1.514828
C8 H16 1.091247
C8 H15 1.089363
C9 H17 1.091136
C9 H18 1.091845
C9 C10 1.515377
C10 H19 1.091927
C10 H21 1.089644
C10 H20 1.089974
C11 H24 1.089696
C11 H22 1.087375
C11 H23 1.091520
C12 H27 1.090194
C12 H25 1.087200
C12 H26 1.090386

Solvation input

CPCM Dielectric -0.02306706Eh

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 -1601.28940047 Eh
Nuclear Repulsion 1143.89853026 Eh
Electronic Energy -2745.18793073 Eh
One Electron Energy -4480.97649993 Eh
Two Electron Energy 1735.78856920 Eh
Potential Energy -3198.28582975 Eh
Kinetic Energy 1596.99642928 Eh
Virial Ratio 2.00268815
Dispersion correction -0.010907345 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.75723 6.08951 1.33228
y -3.46355 4.27767 0.81412
z -0.91550 1.63419 0.71869
μ [Debye] 4.36885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28940047 Eh
Final Single Point Energy -1601.30030781
CPCM Dielectric -0.02306706 Eh
Nuclear Repulsion 1143.89853026 Eh
Dispersion correction -0.010907345 Eh

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