GENERAL INFO

Title: dmpa_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378449
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 1.723312
Cl2 C17 1.729285
S3 P4 1.925874
P4 N7 1.634782
P4 O6 1.599900
P4 O5 1.652852
O5 C11 1.363723
O6 C14 1.430839
N7 H19 1.014434
N7 C8 1.467534
C8 C9 1.519095
C8 H18 1.090517
C8 C10 1.520149
C9 H20 1.089956
C9 H21 1.092322
C9 H22 1.089998
C10 H24 1.091023
C10 H25 1.091523
C10 H23 1.091196
C11 C13 1.386720
C11 C12 1.391299
C12 C15 1.385083
C13 C16 1.385162
C13 H26 1.080996
C14 H29 1.089774
C14 H27 1.086764
C14 H28 1.090888
C15 C17 1.384800
C15 H30 1.081173
C16 C17 1.385405
C16 H31 1.081070

Solvation input

CPCM Dielectric -0.01852676Eh

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 -2254.84490033 Eh
Nuclear Repulsion 1860.89650888 Eh
Electronic Energy -4115.74140921 Eh
One Electron Energy -6806.55691166 Eh
Two Electron Energy 2690.81550245 Eh
Potential Energy -4504.28867513 Eh
Kinetic Energy 2249.44377481 Eh
Virial Ratio 2.00240109
Dispersion correction -0.018028703 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.55072 22.36383 -0.18689
y 1.39578 -1.04247 0.35331
z 5.99941 -6.86827 -0.86885
μ [Debye] 2.43092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.84490033 Eh
Final Single Point Energy -2254.86292903
CPCM Dielectric -0.01852676 Eh
Nuclear Repulsion 1860.89650888 Eh
Dispersion correction -0.018028703 Eh

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