GENERAL INFO

Title: CHLORBROMURON_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285694
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 1.868766
Cl2 C11 1.711770
O3 C15 1.439090
O3 N6 1.372852
O4 C10 1.305030
O4 H26 0.967991
N5 C7 1.435073
N5 C10 1.323984
N5 H16 1.008755
N6 C14 1.454850
N6 C10 1.321201
C7 C9 1.387177
C7 C8 1.385545
C8 C11 1.389150
C8 H17 1.082315
C9 C12 1.381749
C9 H18 1.082009
C11 C13 1.395601
C12 C13 1.390803
C12 H19 1.081031
C14 H20 1.088664
C14 H21 1.087308
C14 H22 1.084928
C15 H24 1.090405
C15 H25 1.089091
C15 H23 1.086011

Total SCF energy

Value Units
Total Energy -3643.73519724 Eh
Nuclear Repulsion 1431.31260334 Eh
Electronic Energy -5075.04780057 Eh
One Electron Energy -7872.93662539 Eh
Two Electron Energy 2797.88882482 Eh
Potential Energy -7280.60766481 Eh
Kinetic Energy 3636.87246758 Eh
Virial Ratio 2.00188699
Dispersion correction -0.011041688 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -73.08308 67.70482 -5.37826
y -0.31947 -0.04260 -0.36207
z -1.27431 1.31139 0.03708
μ [Debye] 13.70172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3643.73519724 Eh
Final Single Point Energy -3643.74625306
Nuclear Repulsion 1431.31260334 Eh
Zero point vibrational energy 0.19956784 Eh
Dispersion correction -0.011041688 Eh
Total enthalpy -3643.5300684 Eh
Final Gibbs free energy -3643.58987743 Eh

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