GENERAL INFO

Title: tecloftalam_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400709
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 1.712992
Cl2 C15 1.712427
Cl3 C17 1.705061
Cl4 C18 1.705673
Cl5 C19 1.717201
Cl6 C22 1.721473
O7 C13 1.218023
O8 H29 0.972454
O8 C21 1.318405
O9 C21 1.201184
N10 C13 1.345707
N10 C16 1.403595
N10 H25 1.013726
C11 C13 1.503659
C11 C12 1.391351
C11 C14 1.386668
C12 C21 1.498958
C12 C15 1.386895
C14 C17 1.391137
C15 C18 1.392133
C16 C20 1.388658
C16 C19 1.396919
C17 C18 1.390509
C19 C22 1.389367
C20 C23 1.384155
C20 H26 1.080186
C22 C24 1.385598
C23 H27 1.080897
C23 C24 1.383673
C24 H28 1.081048

Solvation input

CPCM Dielectric -0.03812656Eh

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 -3578.29577393 Eh
Nuclear Repulsion 3125.19111047 Eh
Electronic Energy -6703.48688440 Eh
One Electron Energy -11150.88473163 Eh
Two Electron Energy 4447.39784724 Eh
Potential Energy -7149.53293549 Eh
Kinetic Energy 3571.23716156 Eh
Virial Ratio 2.00197652
Dispersion correction -0.020742990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.12744 6.46824 -1.65920
y 16.24638 -15.77901 0.46737
z 2.78719 -0.56587 2.22132
μ [Debye] 7.14677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.29577393 Eh
Final Single Point Energy -3578.31651692
CPCM Dielectric -0.03812656 Eh
Nuclear Repulsion 3125.19111047 Eh
Dispersion correction -0.020742990 Eh

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