GENERAL INFO

Title: CHLORBROMURON_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285695
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11BrClN2O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Br1 C13 1.870425
Cl2 C11 1.713291
O3 C15 1.441296
O3 N6 1.378636
O4 C10 1.297411
O4 H26 0.970047
N5 C7 1.442955
N5 C10 1.318807
N5 H16 1.006500
N6 C14 1.454929
N6 C10 1.333617
C7 C9 1.383349
C7 C8 1.380985
C8 C11 1.387509
C8 H17 1.081486
C9 C12 1.382221
C9 H18 1.081811
C11 C13 1.395347
C12 C13 1.389452
C12 H19 1.080875
C14 H21 1.090416
C14 H22 1.089289
C14 H20 1.085647
C15 H25 1.090026
C15 H24 1.089388
C15 H23 1.086107

Total SCF energy

Value Units
Total Energy -3643.72967540 Eh
Nuclear Repulsion 1423.44607488 Eh
Electronic Energy -5067.17575028 Eh
One Electron Energy -7857.92195261 Eh
Two Electron Energy 2790.74620233 Eh
Potential Energy -7280.59954438 Eh
Kinetic Energy 3636.86986898 Eh
Virial Ratio 2.00188618
Dispersion correction -0.010649483 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -74.98825 68.31063 -6.67762
y -2.14790 1.55116 -0.59673
z -5.23502 4.61805 -0.61698
μ [Debye] 17.11280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3643.7296754 Eh
Final Single Point Energy -3643.74035504
Nuclear Repulsion 1423.44607488 Eh
Zero point vibrational energy 0.19950802 Eh
Dispersion correction -0.010649483 Eh
Total enthalpy -3643.52418866 Eh
Final Gibbs free energy -3643.5845299 Eh

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