GENERAL INFO

Title: Fenhexamid_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285336
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H18Cl2NO2
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 C2 1.542581
C1 H21 1.091152
C1 H22 1.088417
C1 H20 1.086503
C2 C3 1.549858
C2 C7 1.539465
C2 C8 1.499844
C3 C4 1.526215
C3 H24 1.095477
C3 H23 1.090029
C4 C5 1.524306
C4 H25 1.092905
C4 H26 1.090364
C5 C6 1.524564
C5 H28 1.095002
C5 H27 1.090061
C6 C7 1.528404
C6 H29 1.092385
C6 H30 1.090247
C7 H32 1.096731
C7 H31 1.095116
C8 N10 1.305014
C8 O9 1.295271
O9 H37 0.969764
N10 C11 1.433298
N10 H33 1.010121
C11 C18 1.399237
C11 C12 1.384573
C12 C13 1.380106
C12 H34 1.082281
C13 C14 1.391281
C13 H35 1.082578
C14 C16 1.405807
C14 O15 1.332651
O15 H36 0.959299
C16 Cl17 1.704265
C16 C18 1.388329
C18 Cl19 1.714487

Total SCF energy

Value Units
Total Energy -1669.81677272 Eh
Nuclear Repulsion 1742.13433390 Eh
Electronic Energy -3411.95110662 Eh
One Electron Energy -5730.94984203 Eh
Two Electron Energy 2318.99873541 Eh
Potential Energy -3334.32233279 Eh
Kinetic Energy 1664.50556007 Eh
Virial Ratio 2.00319087
Dispersion correction -0.019429684 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 51.40393 -50.11940 1.28454
y 11.59335 -9.77182 1.82154
z -1.30432 1.04732 -0.25700
μ [Debye] 5.70297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1669.81677272 Eh
Nuclear Repulsion 1742.1343339 Eh
Zero point vibrational energy 0.30793254 Eh
Dispersion correction -0.019429684 Eh

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