GENERAL INFO

Title: tecloftalam_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400713
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 1.713576
Cl2 C15 1.712537
Cl3 C17 1.705881
Cl4 C18 1.706334
Cl5 C19 1.725426
Cl6 C22 1.721195
O7 C13 1.208785
O8 C21 1.317927
O8 H29 0.972615
O9 C21 1.199360
N10 C13 1.354446
N10 H25 1.011349
N10 C16 1.395149
C11 C13 1.508155
C11 C14 1.386238
C11 C12 1.390398
C12 C15 1.388789
C12 C21 1.499902
C14 C17 1.390115
C15 C18 1.390878
C16 C19 1.402611
C16 C20 1.393393
C17 C18 1.392221
C19 C22 1.388679
C20 C23 1.384254
C20 H26 1.077175
C22 C24 1.384459
C23 H27 1.081607
C23 C24 1.382731
C24 H28 1.081144

Solvation input

CPCM Dielectric -0.02802540Eh

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 -3578.30900540 Eh
Nuclear Repulsion 2998.74940829 Eh
Electronic Energy -6577.05841368 Eh
One Electron Energy -10898.10542723 Eh
Two Electron Energy 4321.04701355 Eh
Potential Energy -7149.53161729 Eh
Kinetic Energy 3571.22261189 Eh
Virial Ratio 2.00198430
Dispersion correction -0.018030003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.09494 20.34991 -0.74502
y 10.44740 -10.18502 0.26239
z -10.02159 9.61976 -0.40183
μ [Debye] 2.25258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.3090054 Eh
Final Single Point Energy -3578.3270354
CPCM Dielectric -0.0280254 Eh
Nuclear Repulsion 2998.74940829 Eh
Dispersion correction -0.018030003 Eh

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