GENERAL INFO

Title: bromacil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402954
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 1.867610
O2 C9 1.214039
O3 C10 1.214499
N4 C9 1.401513
N4 C10 1.373693
N4 C6 1.483373
N5 C12 1.357029
N5 H24 1.011105
N5 C10 1.371349
C6 C7 1.527458
C6 C8 1.521272
C6 H15 1.086994
C7 H16 1.093788
C7 C11 1.520758
C7 H17 1.090816
C8 H18 1.088002
C8 H19 1.090982
C8 H20 1.091303
C9 C13 1.447669
C11 H22 1.091771
C11 H21 1.091917
C11 H23 1.090872
C12 C13 1.351378
C12 C14 1.487932
C14 H27 1.090015
C14 H25 1.088479
C14 H26 1.089878

Solvation input

CPCM Dielectric -0.02601120Eh

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 -3185.08880833 Eh
Nuclear Repulsion 1292.25694010 Eh
Electronic Energy -4477.34574842 Eh
One Electron Energy -6982.45352964 Eh
Two Electron Energy 2505.10778122 Eh
Potential Energy -6363.89083385 Eh
Kinetic Energy 3178.80202552 Eh
Virial Ratio 2.00197772
Dispersion correction -0.012636099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.06118 46.67184 0.61066
y -8.15497 6.05006 -2.10490
z -3.27760 2.91112 -0.36648
μ [Debye] 5.64819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08880833 Eh
Final Single Point Energy -3185.10144442
CPCM Dielectric -0.0260112 Eh
Nuclear Repulsion 1292.2569401 Eh
Dispersion correction -0.012636099 Eh

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