GENERAL INFO

Title: tecloftalam_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400711
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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 C14 1.714059
Cl2 C15 1.713016
Cl3 C17 1.705615
Cl4 C18 1.705899
Cl5 C19 1.714214
Cl6 C22 1.721760
O7 C13 1.215388
O8 H29 0.972459
O8 C21 1.318904
O9 C21 1.201459
N10 C13 1.343417
N10 H25 1.011905
N10 C16 1.408195
C11 C13 1.504858
C11 C14 1.386802
C11 C12 1.391358
C12 C15 1.387406
C12 C21 1.498808
C14 C17 1.391692
C15 C18 1.392143
C16 C19 1.394900
C16 C20 1.387696
C17 C18 1.390873
C19 C22 1.392166
C20 C23 1.383964
C20 H26 1.081935
C22 C24 1.385545
C23 H27 1.080912
C23 C24 1.384663
C24 H28 1.081113

Solvation input

CPCM Dielectric -0.04547797Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3578.29682564 Eh
Nuclear Repulsion 3012.36886708 Eh
Electronic Energy -6590.66569272 Eh
One Electron Energy -10926.36309474 Eh
Two Electron Energy 4335.69740202 Eh
Potential Energy -7149.52593121 Eh
Kinetic Energy 3571.22910557 Eh
Virial Ratio 2.00197907
Dispersion correction -0.018269095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.99121 18.25876 -0.73244
y 16.98054 -16.39779 0.58275
z -9.42291 5.79606 -3.62685
μ [Debye] 9.52076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.29682564 Eh
Final Single Point Energy -3578.31509473
CPCM Dielectric -0.04547797 Eh
Nuclear Repulsion 3012.36886708 Eh
Dispersion correction -0.018269095 Eh

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