GENERAL INFO

Title: dmpa_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378453
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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
Cl1 C12 1.724157
Cl2 C17 1.729227
S3 P4 1.925656
P4 O6 1.602811
P4 O5 1.638421
P4 N7 1.628621
O5 C11 1.357551
O6 C14 1.430176
N7 H19 1.011559
N7 C8 1.466098
C8 C9 1.520858
C8 H18 1.091790
C8 C10 1.520499
C9 H22 1.089843
C9 H21 1.091950
C9 H20 1.090254
C10 H23 1.092045
C10 H24 1.090366
C10 H25 1.090120
C11 C12 1.394177
C11 C13 1.388572
C12 C15 1.383839
C13 H26 1.081120
C13 C16 1.385278
C14 H28 1.086891
C14 H29 1.090252
C14 H27 1.090730
C15 H30 1.081333
C15 C17 1.385136
C16 H31 1.080935
C16 C17 1.383719

Solvation input

CPCM Dielectric -0.02064936Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
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 -2254.84654406 Eh
Nuclear Repulsion 1815.42377059 Eh
Electronic Energy -4070.27031465 Eh
One Electron Energy -6715.76943846 Eh
Two Electron Energy 2645.49912381 Eh
Potential Energy -4504.28819474 Eh
Kinetic Energy 2249.44165068 Eh
Virial Ratio 2.00240277
Dispersion correction -0.016433846 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.84814 34.04332 -1.80482
y -1.78247 1.87371 0.09124
z -6.46574 5.02166 -1.44408
μ [Debye] 5.87979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.84654406 Eh
Final Single Point Energy -2254.8629779
CPCM Dielectric -0.02064936 Eh
Nuclear Repulsion 1815.42377059 Eh
Dispersion correction -0.016433846 Eh

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