GENERAL INFO

Title: Monuron_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285232
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 1.717791
C1 C6 1.388176
C1 C2 1.387905
C2 C3 1.383877
C2 H7 1.081060
C3 C4 1.385862
C3 H8 1.083131
C4 N12 1.435319
C4 C5 1.385609
C5 C6 1.383544
C5 H9 1.082931
C6 H10 1.081015
N12 C14 1.335738
N12 H13 1.008067
C14 O24 1.319536
C14 N15 1.309054
N15 C20 1.465772
N15 C16 1.462430
C16 H17 1.089348
C16 H18 1.087854
C16 H19 1.084537
C20 H21 1.089384
C20 H22 1.087988
C20 H23 1.084031
O24 H25 0.961701

Total SCF energy

Value Units
Total Energy -994.94742465 Eh
Nuclear Repulsion 873.34768987 Eh
Electronic Energy -1868.29511452 Eh
One Electron Energy -3078.13192546 Eh
Two Electron Energy 1209.83681094 Eh
Potential Energy -1986.44664560 Eh
Kinetic Energy 991.49922095 Eh
Virial Ratio 2.00347777
Dispersion correction -0.010510972 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.83401 18.32067 -3.51334
y 2.98437 -3.52268 -0.53832
z 2.38415 -2.44941 -0.06526
μ [Debye] 9.03595

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.94742465 Eh
Final Single Point Energy -994.95981378
Nuclear Repulsion 873.34768987 Eh
Zero point vibrational energy 0.20661278 Eh
Dispersion correction -0.010510972 Eh
Total enthalpy -994.7393965 Eh
Final Gibbs free energy -994.79168154 Eh

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