GENERAL INFO

Title: Demeton-S-methyl_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385275
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 2.083054
S1 C7 1.829185
S2 C8 1.812095
S2 C9 1.818716
P3 O5 1.596063
P3 O6 1.480689
P3 O4 1.589812
O4 C11 1.431517
O5 C12 1.434023
C7 H13 1.089072
C7 H14 1.089762
C7 C8 1.514255
C8 H16 1.092363
C8 H15 1.090431
C9 H18 1.091764
C9 C10 1.514781
C9 H17 1.088910
C10 H20 1.091326
C10 H19 1.089602
C10 H21 1.089753
C11 H22 1.086357
C11 H24 1.089237
C11 H23 1.090668
C12 H26 1.086468
C12 H25 1.089741
C12 H27 1.089777

Solvation input

CPCM Dielectric -0.02924216Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28030368 Eh
Nuclear Repulsion 1181.15743781 Eh
Electronic Energy -2782.43774149 Eh
One Electron Energy -4555.22468619 Eh
Two Electron Energy 1772.78694470 Eh
Potential Energy -3198.29389206 Eh
Kinetic Energy 1597.01358838 Eh
Virial Ratio 2.00267168
Dispersion correction -0.012622783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.18889 4.86924 0.68035
y -3.16431 3.74374 0.57943
z 6.39459 -4.78682 1.60778
μ [Debye] 4.67549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28030368 Eh
Final Single Point Energy -1601.29292646
CPCM Dielectric -0.02924216 Eh
Nuclear Repulsion 1181.15743781 Eh
Dispersion correction -0.012622783 Eh

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