GENERAL INFO

Title: tecloftalam_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400720
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 1.713117
Cl2 C15 1.713820
Cl3 C17 1.705794
Cl4 C18 1.706693
Cl5 C19 1.713466
Cl6 C22 1.721275
O7 C13 1.212206
O8 H29 0.972228
O8 C21 1.313253
O9 C21 1.202569
N10 C13 1.343793
N10 C16 1.412128
N10 H25 1.011022
C11 C13 1.507730
C11 C14 1.385075
C11 C12 1.389790
C12 C15 1.387592
C12 C21 1.498431
C14 C17 1.391598
C15 C18 1.391955
C16 C20 1.386677
C16 C19 1.394255
C17 C18 1.391323
C19 C22 1.391484
C20 H26 1.081788
C20 C23 1.384714
C22 C24 1.385850
C23 C24 1.384242
C23 H27 1.081192
C24 H28 1.081389

Solvation input

CPCM Dielectric -0.03216577Eh

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 -3578.30690854 Eh
Nuclear Repulsion 3007.97417570 Eh
Electronic Energy -6586.28108424 Eh
One Electron Energy -10918.06279444 Eh
Two Electron Energy 4331.78171020 Eh
Potential Energy -7149.55574852 Eh
Kinetic Energy 3571.24883998 Eh
Virial Ratio 2.00197636
Dispersion correction -0.018574324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.95441 18.11942 0.16501
y 19.81453 -18.29606 1.51847
z 2.57271 -0.94308 1.62963
μ [Debye] 5.67720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.30690854 Eh
Final Single Point Energy -3578.32548287
CPCM Dielectric -0.03216577 Eh
Nuclear Repulsion 3007.9741757 Eh
Dispersion correction -0.018574324 Eh

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