GENERAL INFO

Title: tecloftalam_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400706
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 1.713349
Cl2 C15 1.712368
Cl3 C17 1.704969
Cl4 C18 1.705679
Cl5 C19 1.724722
Cl6 C22 1.720873
O7 C13 1.212315
O8 C21 1.318170
O8 H29 0.972749
O9 C21 1.201728
N10 C13 1.352026
N10 H25 1.012610
N10 C16 1.396572
C11 C13 1.507720
C11 C14 1.386149
C11 C12 1.390091
C12 C15 1.388650
C12 C21 1.498858
C14 C17 1.389890
C15 C18 1.390592
C16 C20 1.392672
C16 C19 1.401998
C17 C18 1.392153
C19 C22 1.388810
C20 H26 1.076750
C20 C23 1.384600
C22 C24 1.384456
C23 H27 1.081248
C23 C24 1.382884
C24 H28 1.080853

Solvation input

CPCM Dielectric -0.03420893Eh

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 -3578.29819873 Eh
Nuclear Repulsion 2998.37505178 Eh
Electronic Energy -6576.67325051 Eh
One Electron Energy -10897.32284328 Eh
Two Electron Energy 4320.64959278 Eh
Potential Energy -7149.50645095 Eh
Kinetic Energy 3571.20825222 Eh
Virial Ratio 2.00198531
Dispersion correction -0.018034410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.07469 20.25834 -0.81635
y 10.28355 -10.07805 0.20550
z -9.96744 9.57537 -0.39207
μ [Debye] 2.36042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.29819873 Eh
Final Single Point Energy -3578.31623314
CPCM Dielectric -0.03420893 Eh
Nuclear Repulsion 2998.37505178 Eh
Dispersion correction -0.018034410 Eh

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