GENERAL INFO

Title: tecloftalam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400718
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 1.712766
Cl2 C15 1.714629
Cl3 C17 1.706055
Cl4 C18 1.705950
Cl5 C19 1.717341
Cl6 C22 1.720118
O7 C13 1.215023
O8 C21 1.312990
O8 H29 0.972005
O9 C21 1.202785
N10 C13 1.347509
N10 C16 1.403864
N10 H25 1.014209
C11 C13 1.504177
C11 C12 1.390573
C11 C14 1.386000
C12 C21 1.499231
C12 C15 1.385954
C14 C17 1.392110
C15 C18 1.392345
C16 C20 1.388290
C16 C19 1.397296
C17 C18 1.391051
C19 C22 1.390091
C20 C23 1.384449
C20 H26 1.080541
C22 C24 1.385948
C23 H27 1.081119
C23 C24 1.383573
C24 H28 1.081210

Solvation input

CPCM Dielectric -0.02772720Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3578.30656515 Eh
Nuclear Repulsion 3121.43966917 Eh
Electronic Energy -6699.74623432 Eh
One Electron Energy -11143.97524781 Eh
Two Electron Energy 4444.22901349 Eh
Potential Energy -7149.54243756 Eh
Kinetic Energy 3571.23587241 Eh
Virial Ratio 2.00197990
Dispersion correction -0.020724715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.28463 6.41624 0.13161
y 16.21441 -15.77401 0.44040
z 2.04758 -0.59045 1.45712
μ [Debye] 3.88362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.30656515 Eh
Final Single Point Energy -3578.32728987
CPCM Dielectric -0.0277272 Eh
Nuclear Repulsion 3121.43966917 Eh
Dispersion correction -0.020724715 Eh

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