GENERAL INFO

Title: Chlortoluron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285404
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14ClN2O
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 N2 1.462821
C1 H15 1.091497
C1 H17 1.088249
C1 H16 1.087522
N2 C3 1.464066
N2 C4 1.317628
C3 H20 1.089248
C3 H18 1.088072
C3 H19 1.084632
C4 N6 1.324935
C4 O5 1.318999
O5 H28 0.961647
N6 C7 1.435569
N6 H21 1.009432
C7 C8 1.383568
C7 C14 1.383492
C8 C9 1.384823
C8 H22 1.082839
C9 C10 1.391704
C9 H23 1.082482
C10 C11 1.497385
C10 C12 1.397742
C11 H26 1.090576
C11 H25 1.090566
C11 H24 1.087571
C12 Cl13 1.722937
C12 C14 1.385030
C14 H27 1.081984

Total SCF energy

Value Units
Total Energy -1034.27195558 Eh
Nuclear Repulsion 992.43933355 Eh
Electronic Energy -2026.71128913 Eh
One Electron Energy -3367.60091898 Eh
Two Electron Energy 1340.88962986 Eh
Potential Energy -2064.84872613 Eh
Kinetic Energy 1030.57677055 Eh
Virial Ratio 2.00358555
Dispersion correction -0.012070560 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.59524 -11.61089 3.98436
y 11.46013 -10.97206 0.48807
z 2.38672 -2.09204 0.29468
μ [Debye] 10.23059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.27195558 Eh
Nuclear Repulsion 992.43933355 Eh
Zero point vibrational energy 0.23447065 Eh
Dispersion correction -0.012070560 Eh

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