GENERAL INFO

Title: Demeton-S-methyl_CONF220_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385292
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 2.074754
S1 C7 1.838863
S2 C9 1.817223
S2 C8 1.813206
P3 O6 1.480420
P3 O5 1.591670
P3 O4 1.594511
O4 C11 1.434499
O5 C12 1.432473
C7 H14 1.088293
C7 H13 1.087109
C7 C8 1.516554
C8 H15 1.091021
C8 H16 1.091014
C9 H17 1.090821
C9 H18 1.090988
C9 C10 1.515457
C10 H20 1.091397
C10 H19 1.090470
C10 H21 1.089734
C11 H23 1.086418
C11 H22 1.089386
C11 H24 1.089512
C12 H27 1.090951
C12 H26 1.088884
C12 H25 1.086469

Solvation input

CPCM Dielectric -0.03216150Eh

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 -1601.28121731 Eh
Nuclear Repulsion 1112.36592809 Eh
Electronic Energy -2713.64714540 Eh
One Electron Energy -4417.64540462 Eh
Two Electron Energy 1703.99825922 Eh
Potential Energy -3198.28917227 Eh
Kinetic Energy 1597.00795497 Eh
Virial Ratio 2.00267579
Dispersion correction -0.009440745 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.41814 9.74588 0.32773
y 6.13615 -4.00520 2.13094
z -7.82075 6.78982 -1.03093
μ [Debye] 6.07439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28121731 Eh
Final Single Point Energy -1601.29065805
CPCM Dielectric -0.0321615 Eh
Nuclear Repulsion 1112.36592809 Eh
Dispersion correction -0.009440745 Eh

Report data Creative Commons License
This HTML file Creative Commons License