GENERAL INFO

Title: chloramben_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377920
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 1.730292
Cl2 C11 1.729290
O3 H17 0.970543
O3 C12 1.317323
O4 C12 1.208359
N5 C7 1.361628
N5 H15 1.006482
N5 H16 1.005908
C6 C8 1.392296
C6 C12 1.491449
C6 C9 1.391318
C7 C10 1.399480
C7 C8 1.405597
C9 C11 1.382508
C9 H13 1.080137
C10 H14 1.082249
C10 C11 1.377837

Solvation input

CPCM Dielectric -0.02735114Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1395.46199196 Eh
Nuclear Repulsion 861.45739078 Eh
Electronic Energy -2256.91938273 Eh
One Electron Energy -3629.89354831 Eh
Two Electron Energy 1372.97416557 Eh
Potential Energy -2787.68045079 Eh
Kinetic Energy 1392.21845884 Eh
Virial Ratio 2.00232976
Dispersion correction -0.006594611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.63390 1.11886 -0.51503
y 3.22925 -1.44691 1.78234
z 0.34373 -0.15176 0.19197
μ [Debye] 4.74089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.46199196 Eh
Final Single Point Energy -1395.46858657
CPCM Dielectric -0.02735114 Eh
Nuclear Repulsion 861.45739078 Eh
Dispersion correction -0.006594611 Eh

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