GENERAL INFO

Title: Omethoate_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381924
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 1.820406
S1 P2 2.080030
P2 O5 1.478582
P2 O3 1.584030
P2 O4 1.593174
O3 C10 1.437071
O4 C11 1.435216
O6 C9 1.227505
N7 H15 1.007967
N7 C12 1.444681
N7 C9 1.332113
C8 H13 1.092969
C8 H14 1.088129
C8 C9 1.517163
C10 H17 1.088527
C10 H18 1.088577
C10 H16 1.086395
C11 H21 1.088806
C11 H20 1.090554
C11 H19 1.086242
C12 H22 1.089803
C12 H23 1.090221
C12 H24 1.085933

Solvation input

CPCM Dielectric -0.04725803Eh

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 -1293.17548244 Eh
Nuclear Repulsion 1070.75520288 Eh
Electronic Energy -2363.93068532 Eh
One Electron Energy -3908.39334059 Eh
Two Electron Energy 1544.46265527 Eh
Potential Energy -2582.52830021 Eh
Kinetic Energy 1289.35281777 Eh
Virial Ratio 2.00296479
Dispersion correction -0.011648238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.40308 4.28402 -1.11906
y -11.52091 9.73563 -1.78528
z -5.05222 5.27689 0.22467
μ [Debye] 5.38596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17548244 Eh
Final Single Point Energy -1293.18713068
CPCM Dielectric -0.04725803 Eh
Nuclear Repulsion 1070.75520288 Eh
Dispersion correction -0.011648238 Eh

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