GENERAL INFO

Title: barban_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370160
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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 C9 1.732733
Cl2 C16 1.727836
O3 C13 1.369167
O3 C12 1.337672
O4 C12 1.211117
N5 H19 1.011588
N5 C6 1.400517
N5 C12 1.352693
C6 C7 1.397197
C6 C8 1.394090
C7 C9 1.380731
C7 H17 1.082697
C8 H18 1.076665
C8 C10 1.387721
C9 C11 1.384857
C10 H20 1.081585
C10 C11 1.384931
C11 H21 1.080590
C13 C14 1.330921
C13 H22 1.082231
C14 H25 1.084512
C14 C15 1.447053
C15 C16 1.330845
C15 H24 1.084645
C16 H23 1.082231

Solvation input

CPCM Dielectric -0.02762640Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1550.26274548 Eh
Nuclear Repulsion 1135.97557946 Eh
Electronic Energy -2686.23832494 Eh
One Electron Energy -4382.43309958 Eh
Two Electron Energy 1696.19477464 Eh
Potential Energy -3096.56182833 Eh
Kinetic Energy 1546.29908285 Eh
Virial Ratio 2.00256332
Dispersion correction -0.008963681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.55056 1.28256 0.73200
y -1.49054 1.43381 -0.05673
z 1.32267 -0.38576 0.93690
μ [Debye] 3.02552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1550.26274548 Eh
Final Single Point Energy -1550.27170916
CPCM Dielectric -0.0276264 Eh
Nuclear Repulsion 1135.97557946 Eh
Dispersion correction -0.008963681 Eh

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