GENERAL INFO

Title: Monuron_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285230
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12ClN2O
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
C1 Cl11 1.719018
C1 C2 1.388084
C1 C6 1.387931
C2 C3 1.383395
C2 H7 1.080884
C3 C4 1.384533
C3 H8 1.082343
C4 N12 1.442630
C4 C5 1.384535
C5 C6 1.383534
C5 H9 1.082387
C6 H10 1.080889
N12 C14 1.322502
N12 H13 1.005697
C14 N15 1.323256
C14 O24 1.308798
N15 C20 1.462831
N15 C16 1.461503
C16 H19 1.091406
C16 H17 1.091051
C16 H18 1.084374
C20 H23 1.091941
C20 H21 1.091638
C20 H22 1.084434
O24 H25 0.961163

Total SCF energy

Value Units
Total Energy -994.94860104 Eh
Nuclear Repulsion 854.39960042 Eh
Electronic Energy -1849.34820146 Eh
One Electron Energy -3040.62170127 Eh
Two Electron Energy 1191.27349981 Eh
Potential Energy -1986.44105569 Eh
Kinetic Energy 991.49245465 Eh
Virial Ratio 2.00348580
Dispersion correction -0.009146876 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -30.22317 25.07595 -5.14722
y 1.93184 -1.79993 0.13191
z 1.30344 -1.22173 0.08170
μ [Debye] 13.08915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.94860104 Eh
Final Single Point Energy -994.9601002
Nuclear Repulsion 854.39960042 Eh
Zero point vibrational energy 0.20570969 Eh
Dispersion correction -0.009146876 Eh
Total enthalpy -994.73996746 Eh
Final Gibbs free energy -994.79456303 Eh

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