GENERAL INFO

Title: bromacil_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402948
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 1.868046
O2 C9 1.213122
O3 C10 1.215638
N4 C10 1.378411
N4 C9 1.394978
N4 C6 1.483477
N5 C12 1.359535
N5 H24 1.010697
N5 C10 1.368886
C6 C8 1.522118
C6 H15 1.087780
C6 C7 1.530237
C7 C11 1.522530
C7 H16 1.089498
C7 H17 1.093351
C8 H18 1.087689
C8 H20 1.090013
C8 H19 1.090836
C9 C13 1.449863
C11 H21 1.090485
C11 H22 1.090807
C11 H23 1.091881
C12 C13 1.349877
C12 C14 1.488154
C14 H25 1.089878
C14 H27 1.088395
C14 H26 1.089672

Solvation input

CPCM Dielectric -0.02608622Eh

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 -3185.08762595 Eh
Nuclear Repulsion 1279.88350749 Eh
Electronic Energy -4464.97113343 Eh
One Electron Energy -6957.67944445 Eh
Two Electron Energy 2492.70831101 Eh
Potential Energy -6363.89132585 Eh
Kinetic Energy 3178.80369990 Eh
Virial Ratio 2.00197682
Dispersion correction -0.011991702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.11541 47.90382 0.78841
y -4.73024 2.69032 -2.03992
z -1.91755 2.20811 0.29056
μ [Debye] 5.60771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08762595 Eh
Final Single Point Energy -3185.09961765
CPCM Dielectric -0.02608622 Eh
Nuclear Repulsion 1279.88350749 Eh
Dispersion correction -0.011991702 Eh

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