GENERAL INFO

Title: dmpa_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378458
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 1.723455
Cl2 C17 1.729028
S3 P4 1.925382
P4 O5 1.644083
P4 O6 1.602847
P4 N7 1.636753
O5 C11 1.365079
O6 C14 1.431010
N7 H19 1.014960
N7 C8 1.466475
C8 C9 1.520587
C8 H18 1.091062
C8 C10 1.519045
C9 H22 1.091820
C9 H21 1.090538
C9 H20 1.091009
C10 H23 1.092311
C10 H25 1.089723
C10 H24 1.089947
C11 C12 1.391103
C11 C13 1.386278
C12 C15 1.385279
C13 C16 1.384910
C13 H26 1.081170
C14 H28 1.090140
C14 H29 1.087009
C14 H27 1.090512
C15 C17 1.384848
C15 H30 1.081160
C16 H31 1.080974
C16 C17 1.385513

Solvation input

CPCM Dielectric -0.01813221Eh

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 -2254.84505150 Eh
Nuclear Repulsion 1836.16966240 Eh
Electronic Energy -4091.01471389 Eh
One Electron Energy -6757.41796881 Eh
Two Electron Energy 2666.40325491 Eh
Potential Energy -4504.29685157 Eh
Kinetic Energy 2249.45180007 Eh
Virial Ratio 2.00239758
Dispersion correction -0.016308657 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.00896 29.33149 -0.67747
y 0.68199 -0.49363 0.18835
z 5.51388 -6.38012 -0.86624
μ [Debye] 2.83593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.8450515 Eh
Final Single Point Energy -2254.86136015
CPCM Dielectric -0.01813221 Eh
Nuclear Repulsion 1836.1696624 Eh
Dispersion correction -0.016308657 Eh

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