GENERAL INFO

Title: tecloftalam_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400712
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 1.713648
Cl2 C15 1.713056
Cl3 C17 1.705201
Cl4 C18 1.706177
Cl5 C19 1.714284
Cl6 C22 1.721393
O7 C13 1.216189
O8 H29 0.972286
O8 C21 1.313677
O9 C21 1.204744
N10 C13 1.340430
N10 H25 1.012091
N10 C16 1.411779
C11 C13 1.505523
C11 C14 1.384501
C11 C12 1.391265
C12 C15 1.387782
C12 C21 1.498215
C14 C17 1.391624
C15 C18 1.392883
C16 C19 1.393771
C16 C20 1.386421
C17 C18 1.390358
C19 C22 1.391454
C20 H26 1.081635
C20 C23 1.384659
C22 C24 1.385892
C23 C24 1.384384
C23 H27 1.080812
C24 H28 1.081142

Solvation input

CPCM Dielectric -0.03972967Eh

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 -3578.29653635 Eh
Nuclear Repulsion 3008.62355610 Eh
Electronic Energy -6586.92009245 Eh
One Electron Energy -10919.53373840 Eh
Two Electron Energy 4332.61364595 Eh
Potential Energy -7149.53766196 Eh
Kinetic Energy 3571.24112561 Eh
Virial Ratio 2.00197562
Dispersion correction -0.018468613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.94205 18.16332 0.22126
y 19.32013 -17.93171 1.38842
z 2.96826 -1.07820 1.89006
μ [Debye] 5.98753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.29653635 Eh
Final Single Point Energy -3578.31500496
CPCM Dielectric -0.03972967 Eh
Nuclear Repulsion 3008.6235561 Eh
Dispersion correction -0.018468613 Eh

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