GENERAL INFO

Title: Fenhexamid_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285333
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 1.529503
C1 H21 1.092872
C1 H22 1.092474
C1 H20 1.085779
C2 C7 1.554295
C2 C3 1.551992
C2 C8 1.499151
C3 C4 1.526578
C3 H23 1.093073
C3 H24 1.091529
C4 C5 1.525261
C4 H25 1.092926
C4 H26 1.090461
C5 C6 1.525315
C5 H28 1.094628
C5 H27 1.090109
C6 C7 1.526376
C6 H29 1.092905
C6 H30 1.090462
C7 H31 1.092941
C7 H32 1.091598
C8 N10 1.306097
C8 O9 1.295401
O9 H37 0.969869
N10 C11 1.432931
N10 H33 1.009768
C11 C18 1.396231
C11 C12 1.388936
C12 C13 1.376820
C12 H34 1.082597
C13 C14 1.392772
C13 H35 1.080744
C14 C16 1.403603
C14 O15 1.328282
O15 H36 0.963761
C16 Cl17 1.715074
C16 C18 1.388433
C18 Cl19 1.714264

Total SCF energy

Value Units
Total Energy -1669.82116685 Eh
Nuclear Repulsion 1740.21761863 Eh
Electronic Energy -3410.03878548 Eh
One Electron Energy -5726.74162990 Eh
Two Electron Energy 2316.70284443 Eh
Potential Energy -3334.32356646 Eh
Kinetic Energy 1664.50239961 Eh
Virial Ratio 2.00319541
Dispersion correction -0.019239918 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -50.79432 49.67728 -1.11704
y -11.11367 10.18017 -0.93349
z 1.71419 -1.29015 0.42404
μ [Debye] 3.85400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1669.82116685 Eh
Nuclear Repulsion 1740.21761863 Eh
Zero point vibrational energy 0.30823454 Eh
Dispersion correction -0.019239918 Eh

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