GENERAL INFO

Title: tecloftalam_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400721
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 1.714622
Cl2 C15 1.712833
Cl3 C17 1.705467
Cl4 C18 1.706737
Cl5 C19 1.725317
Cl6 C22 1.721328
O7 C13 1.209316
O8 C21 1.318557
O8 H29 0.972159
O9 C21 1.199689
N10 C13 1.353329
N10 C16 1.394928
N10 H25 1.011825
C11 C13 1.509736
C11 C14 1.387277
C11 C12 1.391321
C12 C15 1.391456
C12 C21 1.498800
C14 C17 1.389416
C15 C18 1.391305
C16 C19 1.402677
C16 C20 1.394012
C17 C18 1.392308
C19 C22 1.389043
C20 C23 1.384146
C20 H26 1.076767
C22 C24 1.384472
C23 H27 1.081429
C23 C24 1.382705
C24 H28 1.081057

Solvation input

CPCM Dielectric -0.02823941Eh

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 -3578.30863721 Eh
Nuclear Repulsion 2987.20122718 Eh
Electronic Energy -6565.50986440 Eh
One Electron Energy -10874.92892202 Eh
Two Electron Energy 4309.41905763 Eh
Potential Energy -7149.52171505 Eh
Kinetic Energy 3571.21307783 Eh
Virial Ratio 2.00198688
Dispersion correction -0.017579929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.40407 19.61187 -0.79220
y 12.81713 -12.33253 0.48460
z -9.81684 9.49134 -0.32551
μ [Debye] 2.50127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.30863721 Eh
Final Single Point Energy -3578.32621714
CPCM Dielectric -0.02823941 Eh
Nuclear Repulsion 2987.20122718 Eh
Dispersion correction -0.017579929 Eh

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