GENERAL INFO

Title: bixlozone_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369790
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H13Cl2NO2
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 C13 1.725252
Cl2 C17 1.725042
O3 C7 1.420869
O3 N5 1.390525
O4 C8 1.207012
N5 C8 1.356832
N5 C11 1.431366
C6 C9 1.517529
C6 C7 1.524187
C6 C10 1.531522
C6 C8 1.525487
C7 H19 1.098216
C7 H18 1.090032
C9 H22 1.089195
C9 H20 1.090625
C9 H21 1.091159
C10 H25 1.091439
C10 H24 1.089650
C10 H23 1.090345
C11 C12 1.507706
C11 H26 1.091137
C11 H27 1.093218
C12 C13 1.391574
C12 C14 1.388923
C13 C15 1.385392
C14 C16 1.384138
C14 H28 1.082795
C15 H29 1.080608
C15 C17 1.384587
C16 H30 1.080612
C16 C17 1.384196

Total SCF energy

Value Units
Total Energy -1590.75165358 Eh
Nuclear Repulsion 1483.35173844 Eh
Electronic Energy -3074.10339201 Eh
One Electron Energy -5130.99863661 Eh
Two Electron Energy 2056.89524459 Eh
Potential Energy -3177.35963354 Eh
Kinetic Energy 1586.60797996 Eh
Virial Ratio 2.00261166
Dispersion correction -0.016017411 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.01027 -28.70664 0.30364
y -4.81680 3.70882 -1.10798
z 0.98745 -0.50141 0.48604
μ [Debye] 3.17068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1590.75165358 Eh
Final Single Point Energy -1590.76767099
Nuclear Repulsion 1483.35173844 Eh
Dispersion correction -0.016017411 Eh

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