GENERAL INFO

Title: Monolinuron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285235
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 1.435504
C1 H16 1.090877
C1 H17 1.089654
C1 H15 1.085893
O2 N3 1.368958
N3 C4 1.453048
N3 C5 1.321063
C4 H19 1.090756
C4 H20 1.089537
C4 H18 1.085774
C5 N7 1.329883
C5 O6 1.301150
O6 H26 0.968145
N7 C8 1.439844
N7 H21 1.006237
C8 C14 1.388774
C8 C9 1.388745
C9 C10 1.383593
C9 H22 1.082744
C10 C11 1.389102
C10 H23 1.080963
C11 Cl12 1.715321
C11 C13 1.389438
C13 C14 1.383171
C13 H24 1.080958
C14 H25 1.082656

Total SCF energy

Value Units
Total Energy -1070.11718745 Eh
Nuclear Repulsion 967.79363356 Eh
Electronic Energy -2037.91082101 Eh
One Electron Energy -3368.80758762 Eh
Two Electron Energy 1330.89676661 Eh
Potential Energy -2136.50186375 Eh
Kinetic Energy 1066.38467630 Eh
Virial Ratio 2.00350015
Dispersion correction -0.010141129 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -26.26529 23.39966 -2.86563
y 2.50202 -1.75636 0.74566
z 3.27882 -2.57495 0.70387
μ [Debye] 7.73611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1070.11718745 Eh
Nuclear Repulsion 967.79363356 Eh
Zero point vibrational energy 0.20953851 Eh
Dispersion correction -0.010141129 Eh

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