GENERAL INFO

Title: Demeton-S-methyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385273
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 1.832958
S1 P3 2.080395
S2 C8 1.812446
S2 C9 1.819633
P3 O5 1.593056
P3 O4 1.590163
P3 O6 1.481099
O4 C11 1.430192
O5 C12 1.434579
C7 C8 1.515879
C7 H14 1.089862
C7 H13 1.087690
C8 H16 1.089769
C8 H15 1.090378
C9 H18 1.090872
C9 C10 1.515583
C9 H17 1.091216
C10 H19 1.089448
C10 H20 1.089397
C10 H21 1.091495
C11 H23 1.089180
C11 H24 1.086622
C11 H22 1.091115
C12 H26 1.086535
C12 H27 1.089916
C12 H25 1.089574

Solvation input

CPCM Dielectric -0.02768041Eh

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 -1601.28288237 Eh
Nuclear Repulsion 1160.35975890 Eh
Electronic Energy -2761.64264127 Eh
One Electron Energy -4514.03037438 Eh
Two Electron Energy 1752.38773311 Eh
Potential Energy -3198.29446079 Eh
Kinetic Energy 1597.01157842 Eh
Virial Ratio 2.00267456
Dispersion correction -0.011588364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.90992 5.38076 1.47085
y -3.83772 4.78431 0.94659
z -0.22342 0.64639 0.42297
μ [Debye] 4.57406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28288237 Eh
Final Single Point Energy -1601.29447073
CPCM Dielectric -0.02768041 Eh
Nuclear Repulsion 1160.3597589 Eh
Dispersion correction -0.011588364 Eh

Report data Creative Commons License
This HTML file Creative Commons License