GENERAL INFO

Title: Omethoate_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381925
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 C8 1.818588
S1 P2 2.083047
P2 O5 1.482039
P2 O3 1.593131
P2 O4 1.590586
O3 C10 1.434259
O4 C11 1.440472
O6 C9 1.227777
N7 C9 1.330558
N7 C12 1.445283
N7 H15 1.007461
C8 H14 1.093274
C8 C9 1.516601
C8 H13 1.087924
C10 H17 1.089051
C10 H16 1.086354
C10 H18 1.091048
C11 H20 1.089212
C11 H19 1.086030
C11 H21 1.089390
C12 H22 1.090522
C12 H23 1.086034
C12 H24 1.089291

Solvation input

CPCM Dielectric -0.04317925Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1293.17588916 Eh
Nuclear Repulsion 1046.65397935 Eh
Electronic Energy -2339.82986851 Eh
One Electron Energy -3860.93928479 Eh
Two Electron Energy 1521.10941628 Eh
Potential Energy -2582.53400568 Eh
Kinetic Energy 1289.35811652 Eh
Virial Ratio 2.00296099
Dispersion correction -0.009365769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.91171 1.51999 2.43170
y 1.79400 -3.17457 -1.38057
z 5.29934 -4.68583 0.61351
μ [Debye] 7.27662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17588916 Eh
Final Single Point Energy -1293.18525493
CPCM Dielectric -0.04317925 Eh
Nuclear Repulsion 1046.65397935 Eh
Dispersion correction -0.009365769 Eh

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