GENERAL INFO

Title: tecloftalam_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400722
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 1.715295
Cl2 C15 1.713932
Cl3 C17 1.705450
Cl4 C18 1.706406
Cl5 C19 1.725463
Cl6 C22 1.721803
O7 C13 1.211281
O8 C21 1.313247
O8 H29 0.971798
O9 C21 1.202768
N10 C13 1.350654
N10 C16 1.394270
N10 H25 1.010915
C11 C13 1.509119
C11 C14 1.384828
C11 C12 1.390608
C12 C15 1.388771
C12 C21 1.497706
C14 C17 1.391270
C15 C18 1.393045
C16 C19 1.403014
C16 C20 1.393832
C17 C18 1.391211
C19 C22 1.389100
C20 C23 1.383937
C20 H26 1.076809
C22 C24 1.384551
C23 C24 1.382630
C23 H27 1.081498
C24 H28 1.081074

Solvation input

CPCM Dielectric -0.02544038Eh

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 -3578.30910295 Eh
Nuclear Repulsion 2982.35158052 Eh
Electronic Energy -6560.66068348 Eh
One Electron Energy -10865.90535959 Eh
Two Electron Energy 4305.24467611 Eh
Potential Energy -7149.52840371 Eh
Kinetic Energy 3571.21930076 Eh
Virial Ratio 2.00198526
Dispersion correction -0.017549187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.65593 17.92523 0.26930
y 16.92417 -16.29049 0.63368
z -8.66703 8.76856 0.10153
μ [Debye] 1.76903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.30910295 Eh
Final Single Point Energy -3578.32665214
CPCM Dielectric -0.02544038 Eh
Nuclear Repulsion 2982.35158052 Eh
Dispersion correction -0.017549187 Eh

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