GENERAL INFO

Title: Monolinuron_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285234
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12ClN2O2
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 O2 1.440902
C1 H17 1.090040
C1 H16 1.089429
C1 H15 1.086129
O2 N3 1.378572
N3 C4 1.454937
N3 C5 1.334341
C4 H19 1.090508
C4 H20 1.089344
C4 H18 1.085625
C5 N7 1.317909
C5 O6 1.297679
O6 H26 0.969898
N7 C8 1.444020
N7 H21 1.006543
C8 C9 1.384379
C8 C14 1.384355
C9 C10 1.383231
C9 H22 1.082307
C10 C11 1.388226
C10 H23 1.080877
C11 Cl12 1.718490
C11 C13 1.388063
C13 C14 1.383490
C13 H24 1.080877
C14 H25 1.082379

Total SCF energy

Value Units
Total Energy -1070.11929237 Eh
Nuclear Repulsion 963.89500056 Eh
Electronic Energy -2034.01429293 Eh
One Electron Energy -3361.35694261 Eh
Two Electron Energy 1327.34264968 Eh
Potential Energy -2136.50225578 Eh
Kinetic Energy 1066.38296342 Eh
Virial Ratio 2.00350374
Dispersion correction -0.009839508 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -28.49372 24.05295 -4.44077
y 4.20073 -3.41761 0.78312
z -0.15079 0.08867 -0.06211
μ [Debye] 11.46279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1070.11929237 Eh
Nuclear Repulsion 963.89500056 Eh
Zero point vibrational energy 0.20977251 Eh
Dispersion correction -0.009839508 Eh

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