GENERAL INFO

Title: chloramben_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377924
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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 C8 1.729298
Cl2 C11 1.725253
O3 H17 0.966737
O3 C12 1.327402
O4 C12 1.201044
N5 C7 1.368665
N5 H15 1.004064
N5 H16 1.004675
C6 C8 1.393894
C6 C12 1.494101
C6 C9 1.392123
C7 C10 1.395663
C7 C8 1.405396
C9 H13 1.079629
C9 C11 1.380167
C10 H14 1.082358
C10 C11 1.379398

Total SCF energy

Value Units
Total Energy -1395.44777566 Eh
Nuclear Repulsion 861.54603750 Eh
Electronic Energy -2256.99381315 Eh
One Electron Energy -3629.81119944 Eh
Two Electron Energy 1372.81738628 Eh
Potential Energy -2787.70488845 Eh
Kinetic Energy 1392.25711279 Eh
Virial Ratio 2.00229172
Dispersion correction -0.006509538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70851 1.30358 -0.40492
y 3.18286 -1.95689 1.22597
z 0.14509 -0.16408 -0.01899
μ [Debye] 3.28209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.44777566 Eh
Final Single Point Energy -1395.45428519
Nuclear Repulsion 861.5460375 Eh
Dispersion correction -0.006509538 Eh

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