GENERAL INFO

Title: Demeton-S-methyl_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385256
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 2.081111
S1 C7 1.828060
S2 C8 1.810637
S2 C9 1.820054
P3 O4 1.594905
P3 O6 1.481134
P3 O5 1.590674
O4 C11 1.434302
O5 C12 1.432413
C7 H14 1.089254
C7 H13 1.089849
C7 C8 1.514128
C8 H15 1.092578
C8 H16 1.091379
C9 H18 1.090803
C9 C10 1.517128
C9 H17 1.088376
C10 H19 1.090678
C10 H20 1.090565
C10 H21 1.089713
C11 H24 1.089833
C11 H23 1.089699
C11 H22 1.086419
C12 H25 1.091026
C12 H27 1.089177
C12 H26 1.086659

Solvation input

CPCM Dielectric -0.02928723Eh

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 -1601.28026362 Eh
Nuclear Repulsion 1174.54625534 Eh
Electronic Energy -2775.82651896 Eh
One Electron Energy -4542.07372560 Eh
Two Electron Energy 1766.24720664 Eh
Potential Energy -3198.29652001 Eh
Kinetic Energy 1597.01625640 Eh
Virial Ratio 2.00266998
Dispersion correction -0.011830631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.50311 5.30932 0.80622
y -2.30848 2.92690 0.61841
z -8.83311 7.35472 -1.47839
μ [Debye] 4.55972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28026362 Eh
Final Single Point Energy -1601.29209425
CPCM Dielectric -0.02928723 Eh
Nuclear Repulsion 1174.54625534 Eh
Dispersion correction -0.011830631 Eh

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