GENERAL INFO

Title: tecloftalam_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400708
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 1.714886
Cl2 C15 1.713948
Cl3 C17 1.704721
Cl4 C18 1.704976
Cl5 C19 1.717971
Cl6 C22 1.719714
O7 C13 1.214706
O8 C21 1.312413
O8 H29 0.972005
O9 C21 1.204555
N10 H25 1.014022
N10 C16 1.404211
N10 C13 1.349693
C11 C14 1.387067
C11 C13 1.508448
C11 C12 1.391678
C12 C21 1.496614
C12 C15 1.390103
C14 C17 1.389430
C15 C18 1.391463
C16 C19 1.396696
C16 C20 1.388683
C17 C18 1.390682
C19 C22 1.390202
C20 C23 1.383492
C20 H26 1.081377
C22 C24 1.385031
C23 C24 1.384222
C23 H27 1.081095
C24 H28 1.081329

Solvation input

CPCM Dielectric -0.03945655Eh

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 -3578.29385982 Eh
Nuclear Repulsion 3148.14098894 Eh
Electronic Energy -6726.43484876 Eh
One Electron Energy -11196.75804668 Eh
Two Electron Energy 4470.32319792 Eh
Potential Energy -7149.53070238 Eh
Kinetic Energy 3571.23684256 Eh
Virial Ratio 2.00197607
Dispersion correction -0.022212870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.04632 12.04835 -0.99797
y 0.64053 0.79925 1.43978
z -1.03016 -1.42854 -2.45870
μ [Debye] 7.67360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.29385982 Eh
Final Single Point Energy -3578.31607269
CPCM Dielectric -0.03945655 Eh
Nuclear Repulsion 3148.14098894 Eh
Dispersion correction -0.022212870 Eh

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