GENERAL INFO

Title: bromacil_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402941
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 1.870087
O2 C9 1.216776
O3 C10 1.216543
N4 C9 1.397401
N4 C10 1.373981
N4 C6 1.483401
N5 C12 1.361222
N5 H24 1.011489
N5 C10 1.367252
C6 H15 1.086918
C6 C8 1.522121
C6 C7 1.529936
C7 H17 1.092809
C7 H16 1.089608
C7 C11 1.522407
C8 H20 1.090345
C8 H19 1.087893
C8 H18 1.089991
C9 C13 1.449755
C11 H23 1.090431
C11 H21 1.091558
C11 H22 1.090255
C12 C13 1.351049
C12 C14 1.485305
C14 H27 1.091152
C14 H26 1.090452
C14 H25 1.084100

Solvation input

CPCM Dielectric -0.03228202Eh

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 -3185.08142981 Eh
Nuclear Repulsion 1274.76861240 Eh
Electronic Energy -4459.85004220 Eh
One Electron Energy -6947.44752979 Eh
Two Electron Energy 2487.59748759 Eh
Potential Energy -6363.88126586 Eh
Kinetic Energy 3178.79983605 Eh
Virial Ratio 2.00197609
Dispersion correction -0.011850979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.52611 51.17659 0.65048
y -6.21452 3.92265 -2.29186
z -3.78995 3.61328 -0.17667
μ [Debye] 6.07217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08142981 Eh
Final Single Point Energy -3185.09328078
CPCM Dielectric -0.03228202 Eh
Nuclear Repulsion 1274.7686124 Eh
Dispersion correction -0.011850979 Eh

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