GENERAL INFO

Title: bromacil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402943
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 1.869763
O2 C9 1.215015
O3 C10 1.218095
N4 C9 1.392308
N4 C10 1.378556
N4 C6 1.483559
N5 C12 1.363094
N5 H24 1.011467
N5 C10 1.365095
C6 H15 1.086784
C6 C8 1.521060
C6 C7 1.527600
C7 H16 1.092881
C7 H17 1.089715
C7 C11 1.520641
C8 H20 1.086974
C8 H19 1.090442
C8 H18 1.090150
C9 C13 1.452062
C11 H21 1.091496
C11 H22 1.090161
C11 H23 1.091448
C12 C13 1.350018
C12 C14 1.485193
C14 H27 1.084015
C14 H26 1.090711
C14 H25 1.090762

Solvation input

CPCM Dielectric -0.03183863Eh

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 -3185.08190672 Eh
Nuclear Repulsion 1296.39800614 Eh
Electronic Energy -4481.47991286 Eh
One Electron Energy -6990.80643199 Eh
Two Electron Energy 2509.32651913 Eh
Potential Energy -6363.88843158 Eh
Kinetic Energy 3178.80652487 Eh
Virial Ratio 2.00197413
Dispersion correction -0.012640859 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.30256 44.08487 0.78231
y -8.28996 6.12549 -2.16447
z 1.38886 -1.17509 0.21377
μ [Debye] 5.87516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08190672 Eh
Final Single Point Energy -3185.09454757
CPCM Dielectric -0.03183863 Eh
Nuclear Repulsion 1296.39800614 Eh
Dispersion correction -0.012640859 Eh

Report data Creative Commons License
This HTML file Creative Commons License