GENERAL INFO

Title: dmpa_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378441
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 1.723063
Cl2 C17 1.729326
S3 P4 1.922143
P4 O5 1.640916
P4 N7 1.644526
P4 O6 1.602506
O5 C11 1.358809
O6 C14 1.431218
N7 H19 1.016359
N7 C8 1.470349
C8 H18 1.091410
C8 C10 1.518684
C8 C9 1.521804
C9 H20 1.090625
C9 H22 1.091709
C9 H21 1.090465
C10 H25 1.090022
C10 H24 1.092186
C10 H23 1.089797
C11 C13 1.386928
C11 C12 1.391837
C12 C15 1.384780
C13 H26 1.081452
C13 C16 1.384784
C14 H27 1.090317
C14 H29 1.086692
C14 H28 1.089865
C15 H30 1.081148
C15 C17 1.384693
C16 H31 1.080872
C16 C17 1.384991

Solvation input

CPCM Dielectric -0.02021304Eh

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 -2254.84514456 Eh
Nuclear Repulsion 1812.90968307 Eh
Electronic Energy -4067.75482764 Eh
One Electron Energy -6710.86357965 Eh
Two Electron Energy 2643.10875201 Eh
Potential Energy -4504.29029107 Eh
Kinetic Energy 2249.44514650 Eh
Virial Ratio 2.00240059
Dispersion correction -0.016155007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.34717 35.98098 -1.36618
y 11.92263 -11.06915 0.85348
z 1.80566 -2.95621 -1.15056
μ [Debye] 5.03165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.84514456 Eh
Final Single Point Energy -2254.86129957
CPCM Dielectric -0.02021304 Eh
Nuclear Repulsion 1812.90968307 Eh
Dispersion correction -0.016155007 Eh

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