GENERAL INFO

Title: Monuron_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285233
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12ClN2O
Calculation type: Geometry optimization Minimum
Method: ( 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 1.715739
C1 C2 1.389165
C1 C6 1.389164
C2 C3 1.383476
C2 H7 1.080968
C3 C4 1.388998
C3 H8 1.082701
C4 N12 1.438789
C4 C5 1.389000
C5 C6 1.383473
C5 H9 1.082700
C6 H10 1.080967
N12 C14 1.332841
N12 H13 1.005762
C14 N15 1.313068
C14 O24 1.308409
N15 C20 1.464187
N15 C16 1.459109
C16 H17 1.091347
C16 H19 1.091346
C16 H18 1.085243
C20 H21 1.088866
C20 H22 1.088860
C20 H23 1.083267
O24 H25 0.967680

Total SCF energy

Value Units
Total Energy -994.95711859 Eh
Nuclear Repulsion 856.83667553 Eh
Electronic Energy -1851.79379412 Eh
One Electron Energy -3045.02637944 Eh
Two Electron Energy 1193.23258532 Eh
Potential Energy -1986.45329728 Eh
Kinetic Energy 991.49617868 Eh
Virial Ratio 2.00349062
Dispersion correction -0.009400548 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -28.79728 25.07613 -3.72114
y 2.48675 -1.93658 0.55017
z 0.00976 -0.00775 0.00201
μ [Debye] 9.56121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.95711859 Eh
Nuclear Repulsion 856.83667553 Eh
Zero point vibrational energy 0.20602678 Eh
Dispersion correction -0.009400548 Eh

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