GENERAL INFO

Title: chloramben_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377925
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 1.725185
Cl2 C11 1.726078
O3 C12 1.337462
O3 H17 0.965772
O4 C12 1.197784
N5 C7 1.367577
N5 H15 1.003606
N5 H16 1.004214
C6 C8 1.394671
C6 C12 1.491160
C6 C9 1.393719
C7 C10 1.395651
C7 C8 1.405507
C9 C11 1.380639
C9 H13 1.078572
C10 H14 1.082446
C10 C11 1.378926

Total SCF energy

Value Units
Total Energy -1395.44830638 Eh
Nuclear Repulsion 861.65019914 Eh
Electronic Energy -2257.09850553 Eh
One Electron Energy -3630.12800089 Eh
Two Electron Energy 1373.02949536 Eh
Potential Energy -2787.70373915 Eh
Kinetic Energy 1392.25543277 Eh
Virial Ratio 2.00229331
Dispersion correction -0.006387752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.34563 0.75191 0.40629
y 2.07664 -1.51007 0.56657
z -0.60220 0.16968 -0.43252
μ [Debye] 2.08543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.44830638 Eh
Final Single Point Energy -1395.45469414
Nuclear Repulsion 861.65019914 Eh
Dispersion correction -0.006387752 Eh

Report data Creative Commons License
This HTML file Creative Commons License