GENERAL INFO

Title: Omethoate_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381923
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 1.820832
S1 P2 2.073684
P2 O3 1.588511
P2 O5 1.480275
P2 O4 1.596115
O3 C10 1.440015
O4 C11 1.435424
O6 C9 1.227398
N7 C9 1.331476
N7 C12 1.444542
N7 H15 1.007676
C8 C9 1.516583
C8 H14 1.088221
C8 H13 1.092961
C10 H16 1.089919
C10 H17 1.086417
C10 H18 1.088652
C11 H21 1.090048
C11 H19 1.089098
C11 H20 1.085972
C12 H23 1.089395
C12 H24 1.085384
C12 H22 1.089118

Solvation input

CPCM Dielectric -0.04594150Eh

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 -1293.17659455 Eh
Nuclear Repulsion 1061.44453125 Eh
Electronic Energy -2354.62112580 Eh
One Electron Energy -3889.93166846 Eh
Two Electron Energy 1535.31054266 Eh
Potential Energy -2582.54184186 Eh
Kinetic Energy 1289.36524731 Eh
Virial Ratio 2.00295599
Dispersion correction -0.010916868 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.58010 0.46621 -0.11388
y -10.91140 10.16061 -0.75079
z 3.70228 -2.82315 0.87914
μ [Debye] 2.95280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17659455 Eh
Final Single Point Energy -1293.18751142
CPCM Dielectric -0.0459415 Eh
Nuclear Repulsion 1061.44453125 Eh
Dispersion correction -0.010916868 Eh

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