GENERAL INFO

Title: Omethoate_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381927
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 1.817501
S1 P2 2.075649
P2 O4 1.592053
P2 O3 1.590111
P2 O5 1.480461
O3 C10 1.434665
O4 C11 1.435717
O6 C9 1.226315
N7 H15 1.007442
N7 C12 1.444454
N7 C9 1.332449
C8 H14 1.088892
C8 H13 1.092485
C8 C9 1.514931
C10 H16 1.086105
C10 H17 1.089311
C10 H18 1.090792
C11 H21 1.090387
C11 H19 1.088785
C11 H20 1.085837
C12 H22 1.085400
C12 H24 1.090516
C12 H23 1.088939

Solvation input

CPCM Dielectric -0.05139366Eh

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 -1293.17971876 Eh
Nuclear Repulsion 1064.66307648 Eh
Electronic Energy -2357.84279524 Eh
One Electron Energy -3897.22121860 Eh
Two Electron Energy 1539.37842336 Eh
Potential Energy -2582.54401473 Eh
Kinetic Energy 1289.36429598 Eh
Virial Ratio 2.00295915
Dispersion correction -0.010595118 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.73458 6.96912 -2.76546
y 5.52195 -3.41119 2.11075
z -3.80424 4.70107 0.89683
μ [Debye] 9.13187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17971876 Eh
Final Single Point Energy -1293.19031387
CPCM Dielectric -0.05139366 Eh
Nuclear Repulsion 1064.66307648 Eh
Dispersion correction -0.010595118 Eh

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