GENERAL INFO

Title: bromacil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402953
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 1.870017
O2 C9 1.213697
O3 C10 1.214496
N4 C9 1.399232
N4 C10 1.374178
N4 C6 1.483424
N5 C12 1.360887
N5 H24 1.011392
N5 C10 1.369085
C6 C7 1.527509
C6 C8 1.521227
C6 H15 1.087002
C7 H16 1.093767
C7 C11 1.520752
C7 H17 1.090780
C8 H20 1.087981
C8 H18 1.090971
C8 H19 1.091276
C9 C13 1.452469
C11 H22 1.091765
C11 H21 1.091911
C11 H23 1.090868
C12 C13 1.350874
C12 C14 1.486359
C14 H26 1.084452
C14 H27 1.091303
C14 H25 1.091447

Solvation input

CPCM Dielectric -0.02585096Eh

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 -3185.08850305 Eh
Nuclear Repulsion 1291.38264196 Eh
Electronic Energy -4476.47114502 Eh
One Electron Energy -6980.72808683 Eh
Two Electron Energy 2504.25694182 Eh
Potential Energy -6363.88887885 Eh
Kinetic Energy 3178.80037580 Eh
Virial Ratio 2.00197814
Dispersion correction -0.012541162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.12863 46.70767 0.57903
y -8.78608 6.67895 -2.10714
z -3.38906 3.02426 -0.36480
μ [Debye] 5.63132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08850305 Eh
Final Single Point Energy -3185.10104421
CPCM Dielectric -0.02585096 Eh
Nuclear Repulsion 1291.38264196 Eh
Dispersion correction -0.012541162 Eh

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