GENERAL INFO

Title: Demeton-S-methyl_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385265
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 C7 1.826708
S1 P3 2.076831
S2 C8 1.805618
S2 C9 1.816427
P3 O6 1.482719
P3 O5 1.587165
P3 O4 1.598922
O4 C11 1.433530
O5 C12 1.429958
C7 H14 1.088643
C7 H13 1.090963
C7 C8 1.515375
C8 H16 1.092174
C8 H15 1.090836
C9 C10 1.515568
C9 H17 1.091163
C9 H18 1.090595
C10 H19 1.090374
C10 H21 1.091515
C10 H20 1.089758
C11 H24 1.089838
C11 H22 1.086636
C11 H23 1.089935
C12 H26 1.086552
C12 H27 1.089895
C12 H25 1.089488

Solvation input

CPCM Dielectric -0.02924138Eh

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 -1601.28080666 Eh
Nuclear Repulsion 1190.33641570 Eh
Electronic Energy -2791.61722236 Eh
One Electron Energy -4574.41819891 Eh
Two Electron Energy 1782.80097654 Eh
Potential Energy -3198.30456269 Eh
Kinetic Energy 1597.02375603 Eh
Virial Ratio 2.00266562
Dispersion correction -0.011806866 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.04519 9.96707 -0.07812
y 0.13833 1.47214 1.61046
z -1.20836 1.54376 0.33540
μ [Debye] 4.18602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28080666 Eh
Final Single Point Energy -1601.29261353
CPCM Dielectric -0.02924138 Eh
Nuclear Repulsion 1190.3364157 Eh
Dispersion correction -0.011806866 Eh

Report data Creative Commons License
This HTML file Creative Commons License