GENERAL INFO

Title: dmpa_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378469
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 1.724338
Cl2 C17 1.729153
S3 P4 1.925863
P4 N7 1.631955
P4 O6 1.599421
P4 O5 1.653532
O5 C11 1.360468
O6 C14 1.430119
N7 H19 1.013546
N7 C8 1.465233
C8 C9 1.519669
C8 H18 1.090819
C8 C10 1.520944
C9 H22 1.090182
C9 H20 1.092753
C9 H21 1.090406
C10 H24 1.091342
C10 H25 1.091852
C10 H23 1.091283
C11 C13 1.387089
C11 C12 1.391896
C12 C15 1.385203
C13 C16 1.384870
C13 H26 1.081244
C14 H27 1.090310
C14 H28 1.087326
C14 H29 1.091348
C15 C17 1.384751
C15 H30 1.081345
C16 C17 1.385375
C16 H31 1.081245

Solvation input

CPCM Dielectric -0.01595749Eh

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 -2254.85649435 Eh
Nuclear Repulsion 1859.69477208 Eh
Electronic Energy -4114.55126643 Eh
One Electron Energy -6804.14870048 Eh
Two Electron Energy 2689.59743405 Eh
Potential Energy -4504.29773586 Eh
Kinetic Energy 2249.44124151 Eh
Virial Ratio 2.00240738
Dispersion correction -0.017937972 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.66659 22.41297 -0.25362
y 1.64420 -1.28971 0.35449
z 6.23070 -7.06445 -0.83375
μ [Debye] 2.39135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85649435 Eh
Final Single Point Energy -2254.87443232
CPCM Dielectric -0.01595749 Eh
Nuclear Repulsion 1859.69477208 Eh
Dispersion correction -0.017937972 Eh

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