GENERAL INFO

Title: bromacil_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402949
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 1.870428
O2 C9 1.214135
O3 C10 1.214106
N4 C9 1.398031
N4 C10 1.374682
N4 C6 1.482743
N5 C12 1.361674
N5 H24 1.011226
N5 C10 1.368877
C6 H15 1.087451
C6 C8 1.522262
C6 C7 1.530180
C7 H17 1.093429
C7 H16 1.089827
C7 C11 1.522384
C8 H20 1.090937
C8 H19 1.087956
C8 H18 1.090253
C9 C13 1.452504
C11 H23 1.090757
C11 H21 1.091900
C11 H22 1.090653
C12 C13 1.350406
C12 C14 1.486478
C14 H27 1.091612
C14 H26 1.090968
C14 H25 1.084397

Solvation input

CPCM Dielectric -0.02601688Eh

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 -3185.08759696 Eh
Nuclear Repulsion 1274.60103778 Eh
Electronic Energy -4459.68863474 Eh
One Electron Energy -6947.10339419 Eh
Two Electron Energy 2487.41475945 Eh
Potential Energy -6363.88818193 Eh
Kinetic Energy 3178.80058497 Eh
Virial Ratio 2.00197779
Dispersion correction -0.011858571 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.50915 51.09786 0.58871
y -6.25013 4.07788 -2.17225
z -3.78764 3.61914 -0.16850
μ [Debye] 5.73660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08759696 Eh
Final Single Point Energy -3185.09945553
CPCM Dielectric -0.02601688 Eh
Nuclear Repulsion 1274.60103778 Eh
Dispersion correction -0.011858571 Eh

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