GENERAL INFO

Title: bromacil_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402939
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 1.869551
O2 C9 1.214528
O3 C10 1.218499
N4 C10 1.377407
N4 C9 1.392828
N4 C6 1.484319
N5 C12 1.363117
N5 H24 1.011204
N5 C10 1.365043
C6 C8 1.521669
C6 H15 1.087500
C6 C7 1.529956
C7 C11 1.522429
C7 H16 1.089068
C7 H17 1.092935
C8 H20 1.087086
C8 H19 1.090023
C8 H18 1.090427
C9 C13 1.452425
C11 H21 1.090407
C11 H22 1.090507
C11 H23 1.091555
C12 C13 1.349941
C12 C14 1.485449
C14 H27 1.083974
C14 H26 1.091089
C14 H25 1.090841

Solvation input

CPCM Dielectric -0.03118940Eh

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 -3185.08047003 Eh
Nuclear Repulsion 1279.26287205 Eh
Electronic Energy -4464.34334208 Eh
One Electron Energy -6956.45904943 Eh
Two Electron Energy 2492.11570735 Eh
Potential Energy -6363.88362277 Eh
Kinetic Energy 3178.80315273 Eh
Virial Ratio 2.00197474
Dispersion correction -0.011886819 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.15396 47.98685 0.83289
y -5.27762 3.15345 -2.12417
z -1.97547 2.27305 0.29757
μ [Debye] 5.84853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08047003 Eh
Final Single Point Energy -3185.09235685
CPCM Dielectric -0.0311894 Eh
Nuclear Repulsion 1279.26287205 Eh
Dispersion correction -0.011886819 Eh

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