GENERAL INFO

Title: tecloftalam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400726
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 1.711279
Cl2 C15 1.712971
Cl3 C17 1.704660
Cl4 C18 1.705221
Cl5 C19 1.716142
Cl6 C22 1.717315
O7 C13 1.206599
O8 C21 1.319213
O8 H29 0.967416
O9 C21 1.199735
N10 C13 1.357518
N10 C16 1.399599
N10 H25 1.010381
C11 C13 1.507729
C11 C12 1.390454
C11 C14 1.386883
C12 C21 1.497442
C12 C15 1.386583
C14 C17 1.393164
C15 C18 1.393358
C16 C20 1.389314
C16 C19 1.397212
C17 C18 1.391709
C19 C22 1.389699
C20 C23 1.383756
C20 H26 1.080821
C22 C24 1.386015
C23 H27 1.081042
C23 C24 1.383320
C24 H28 1.080683

Total SCF energy

Value Units
Total Energy -3578.28135349 Eh
Nuclear Repulsion 3122.93846259 Eh
Electronic Energy -6701.21981608 Eh
One Electron Energy -11147.03856779 Eh
Two Electron Energy 4445.81875170 Eh
Potential Energy -7149.58104527 Eh
Kinetic Energy 3571.29969178 Eh
Virial Ratio 2.00195494
Dispersion correction -0.020668783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.42704 6.51684 0.08980
y 16.53380 -16.23540 0.29840
z 2.03364 -1.11131 0.92233
μ [Debye] 2.47458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.28135349 Eh
Final Single Point Energy -3578.30202227
Nuclear Repulsion 3122.93846259 Eh
Dispersion correction -0.020668783 Eh

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