GENERAL INFO

Title: bromacil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402951
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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
Br1 C13 1.871066
O2 C9 1.212671
O3 C10 1.215131
N4 C9 1.392931
N4 C10 1.380068
N4 C6 1.482615
N5 C12 1.363728
N5 H24 1.011190
N5 C10 1.366734
C6 H15 1.087243
C6 C8 1.521563
C6 C7 1.527375
C7 H16 1.092829
C7 H17 1.089964
C7 C11 1.521367
C8 H20 1.087802
C8 H19 1.090782
C8 H18 1.091298
C9 C13 1.455070
C11 H21 1.091769
C11 H22 1.090519
C11 H23 1.092258
C12 C13 1.349104
C12 C14 1.486237
C14 H27 1.084033
C14 H26 1.091086
C14 H25 1.091064

Solvation input

CPCM Dielectric -0.02573860Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3185.08820978 Eh
Nuclear Repulsion 1295.13850933 Eh
Electronic Energy -4480.22671911 Eh
One Electron Energy -6988.25819456 Eh
Two Electron Energy 2508.03147545 Eh
Potential Energy -6363.89041560 Eh
Kinetic Energy 3178.80220581 Eh
Virial Ratio 2.00197748
Dispersion correction -0.012589100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.38514 44.10654 0.72140
y -8.29643 6.24531 -2.05112
z 1.20015 -1.01194 0.18821
μ [Debye] 5.54727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08820978 Eh
Final Single Point Energy -3185.10079888
CPCM Dielectric -0.0257386 Eh
Nuclear Repulsion 1295.13850933 Eh
Dispersion correction -0.012589100 Eh

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