GENERAL INFO

Title: Demeton-S-methyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385333
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 2.084081
S1 C7 1.834154
S2 C8 1.812864
S2 C9 1.825559
P3 O5 1.590264
P3 O4 1.595022
P3 O6 1.478960
O4 C11 1.432157
O5 C12 1.429631
C7 H14 1.087260
C7 H13 1.089902
C7 C8 1.514576
C8 H15 1.090744
C8 H16 1.090999
C9 C10 1.516207
C9 H18 1.091391
C9 H17 1.090665
C10 H20 1.089796
C10 H19 1.092062
C10 H21 1.090053
C11 H22 1.086940
C11 H23 1.089949
C11 H24 1.090433
C12 H26 1.091614
C12 H27 1.087222
C12 H25 1.089650

Solvation input

CPCM Dielectric -0.02225514Eh

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 -1601.28800512 Eh
Nuclear Repulsion 1148.01226297 Eh
Electronic Energy -2749.30026809 Eh
One Electron Energy -4489.14198177 Eh
Two Electron Energy 1739.84171368 Eh
Potential Energy -3198.29275773 Eh
Kinetic Energy 1597.00475261 Eh
Virial Ratio 2.00268205
Dispersion correction -0.010947446 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.23154 7.50785 1.27631
y -2.58479 3.39952 0.81473
z 2.04565 -1.24027 0.80538
μ [Debye] 4.35931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28800512 Eh
Final Single Point Energy -1601.29895257
CPCM Dielectric -0.02225514 Eh
Nuclear Repulsion 1148.01226297 Eh
Dispersion correction -0.010947446 Eh

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