GENERAL INFO

Title: Demeton-S-methyl_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385334
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 2.083618
S1 C7 1.827863
S2 C8 1.805347
S2 C9 1.816645
P3 O5 1.590815
P3 O6 1.478259
P3 O4 1.596279
O4 C11 1.430995
O5 C12 1.427695
C7 H14 1.090738
C7 C8 1.517177
C7 H13 1.088019
C8 H16 1.091396
C8 H15 1.093381
C9 H17 1.091663
C9 C10 1.517175
C9 H18 1.089627
C10 H19 1.090694
C10 H20 1.090544
C10 H21 1.090654
C11 H22 1.087420
C11 H24 1.089847
C11 H23 1.090033
C12 H25 1.091738
C12 H26 1.087448
C12 H27 1.089954

Solvation input

CPCM Dielectric -0.02251466Eh

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 -1601.28617607 Eh
Nuclear Repulsion 1177.47044612 Eh
Electronic Energy -2778.75662219 Eh
One Electron Energy -4548.61723395 Eh
Two Electron Energy 1769.86061176 Eh
Potential Energy -3198.30187328 Eh
Kinetic Energy 1597.01569721 Eh
Virial Ratio 2.00267404
Dispersion correction -0.011385304 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.74895 9.79186 0.04292
y -2.33714 3.62465 1.28751
z 1.16049 -0.69057 0.46993
μ [Debye] 3.48546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28617607 Eh
Final Single Point Energy -1601.29756138
CPCM Dielectric -0.02251466 Eh
Nuclear Repulsion 1177.47044612 Eh
Dispersion correction -0.011385304 Eh

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