GENERAL INFO

Title: Omethoate_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381931
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 P2 2.094433
S1 C8 1.823746
P2 O3 1.594396
P2 O5 1.480387
P2 O4 1.586068
O3 C10 1.432055
O4 C11 1.434167
O6 C9 1.227317
N7 H15 1.007535
N7 C9 1.332878
N7 C12 1.444810
C8 H14 1.087633
C8 C9 1.513026
C8 H13 1.090671
C10 H18 1.090681
C10 H16 1.086562
C10 H17 1.089490
C11 H21 1.088872
C11 H19 1.091099
C11 H20 1.086244
C12 H23 1.089322
C12 H22 1.085460
C12 H24 1.090827

Solvation input

CPCM Dielectric -0.04302122Eh

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 -1293.17586476 Eh
Nuclear Repulsion 1053.13238598 Eh
Electronic Energy -2346.30825074 Eh
One Electron Energy -3873.71535714 Eh
Two Electron Energy 1527.40710640 Eh
Potential Energy -2582.51492241 Eh
Kinetic Energy 1289.33905765 Eh
Virial Ratio 2.00297579
Dispersion correction -0.010514996 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.57201 6.64401 0.07201
y 4.70506 -4.20956 0.49550
z -3.24932 3.17231 -0.07700
μ [Debye] 1.28764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17586476 Eh
Final Single Point Energy -1293.18637975
CPCM Dielectric -0.04302122 Eh
Nuclear Repulsion 1053.13238598 Eh
Dispersion correction -0.010514996 Eh

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