GENERAL INFO

Title: bromacil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402942
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 1.868007
O2 C9 1.217034
O3 C10 1.216472
N4 C9 1.399697
N4 C10 1.373368
N4 C6 1.483236
N5 C12 1.357541
N5 H24 1.011260
N5 C10 1.369755
C6 H15 1.087226
C6 C8 1.521806
C6 C7 1.529683
C7 H17 1.092763
C7 H16 1.089312
C7 C11 1.522521
C8 H18 1.090080
C8 H20 1.087224
C8 H19 1.089637
C9 C13 1.445175
C11 H21 1.090352
C11 H22 1.091401
C11 H23 1.089855
C12 C13 1.351528
C12 C14 1.487031
C14 H27 1.089406
C14 H26 1.087795
C14 H25 1.089420

Solvation input

CPCM Dielectric -0.03242015Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3185.08180653 Eh
Nuclear Repulsion 1275.70274950 Eh
Electronic Energy -4460.78455603 Eh
One Electron Energy -6949.28984414 Eh
Two Electron Energy 2488.50528811 Eh
Potential Energy -6363.88706343 Eh
Kinetic Energy 3178.80525689 Eh
Virial Ratio 2.00197450
Dispersion correction -0.011942995 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.44715 51.12779 0.68064
y -5.60235 3.31478 -2.28757
z -3.69999 3.51757 -0.18243
μ [Debye] 6.08415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08180653 Eh
Final Single Point Energy -3185.09374953
CPCM Dielectric -0.03242015 Eh
Nuclear Repulsion 1275.7027495 Eh
Dispersion correction -0.011942995 Eh

Report data Creative Commons License
This HTML file Creative Commons License