GENERAL INFO

Title: dmpa_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378462
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 1.723560
Cl2 C17 1.729298
S3 P4 1.922460
P4 O6 1.604449
P4 O5 1.640308
P4 N7 1.638163
O5 C11 1.355430
O6 C14 1.428758
N7 H19 1.015085
N7 C8 1.466213
C8 H18 1.091723
C8 C10 1.521605
C8 C9 1.518965
C9 H20 1.092700
C9 H22 1.090043
C9 H21 1.090541
C10 H25 1.090651
C10 H23 1.091041
C10 H24 1.091915
C11 C12 1.393118
C11 C13 1.388009
C12 C15 1.384450
C13 H26 1.081168
C13 C16 1.385048
C14 H27 1.091165
C14 H28 1.087458
C14 H29 1.090665
C15 H30 1.081405
C15 C17 1.384813
C16 H31 1.081179
C16 C17 1.384178

Solvation input

CPCM Dielectric -0.01821832Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2254.85718943 Eh
Nuclear Repulsion 1815.59105528 Eh
Electronic Energy -4070.44824471 Eh
One Electron Energy -6716.37243281 Eh
Two Electron Energy 2645.92418811 Eh
Potential Energy -4504.29883217 Eh
Kinetic Energy 2249.44164274 Eh
Virial Ratio 2.00240751
Dispersion correction -0.016209158 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.60764 34.85599 -1.75165
y -3.46479 2.85206 -0.61273
z 0.74552 -1.92845 -1.18292
μ [Debye] 5.59370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85718943 Eh
Final Single Point Energy -2254.87339859
CPCM Dielectric -0.01821832 Eh
Nuclear Repulsion 1815.59105528 Eh
Dispersion correction -0.016209158 Eh

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