GENERAL INFO

Title: chloramben_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377923
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 1.728568
Cl2 C11 1.729881
O3 C12 1.326584
O3 H17 0.969446
O4 C12 1.203404
N5 C7 1.362076
N5 H15 1.006467
N5 H16 1.005927
C6 C8 1.394446
C6 C12 1.490911
C6 C9 1.393512
C7 C10 1.398958
C7 C8 1.406667
C9 H13 1.079453
C9 C11 1.382045
C10 H14 1.082656
C10 C11 1.377825

Solvation input

CPCM Dielectric -0.02250829Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1395.46561158 Eh
Nuclear Repulsion 861.29111634 Eh
Electronic Energy -2256.75672792 Eh
One Electron Energy -3629.71649371 Eh
Two Electron Energy 1372.95976580 Eh
Potential Energy -2787.68263917 Eh
Kinetic Energy 1392.21702759 Eh
Virial Ratio 2.00233339
Dispersion correction -0.006427096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31007 0.98060 0.67053
y 2.10277 -1.35601 0.74676
z -0.71448 0.03953 -0.67495
μ [Debye] 3.07423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.46561158 Eh
Final Single Point Energy -1395.47203867
CPCM Dielectric -0.02250829 Eh
Nuclear Repulsion 861.29111634 Eh
Dispersion correction -0.006427096 Eh

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