GENERAL INFO

Title: chloramben_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377921
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 1.728960
Cl2 C11 1.729460
O3 C12 1.326292
O3 H17 0.970052
O4 C12 1.205163
N5 C7 1.362249
N5 H15 1.006620
N5 H16 1.006153
C6 C8 1.392874
C6 C12 1.489648
C6 C9 1.392208
C7 C10 1.399331
C7 C8 1.404851
C9 H13 1.079603
C9 C11 1.383128
C10 H14 1.082291
C10 C11 1.377741

Solvation input

CPCM Dielectric -0.02752060Eh

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 -1395.46257748 Eh
Nuclear Repulsion 861.24589214 Eh
Electronic Energy -2256.70846962 Eh
One Electron Energy -3629.63350659 Eh
Two Electron Energy 1372.92503697 Eh
Potential Energy -2787.67569547 Eh
Kinetic Energy 1392.21311800 Eh
Virial Ratio 2.00233402
Dispersion correction -0.006482166 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36828 1.05902 0.69074
y 2.13844 -1.38005 0.75839
z -0.86406 0.02024 -0.84382
μ [Debye] 3.37621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.46257748 Eh
Final Single Point Energy -1395.46905964
CPCM Dielectric -0.0275206 Eh
Nuclear Repulsion 861.24589214 Eh
Dispersion correction -0.006482166 Eh

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