GENERAL INFO

Title: mefentrifluconazole_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207944
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C18H15ClF3N3O2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C27 1.727542
F2 C19 1.342585
F3 C19 1.330193
F4 C19 1.335736
O5 C10 1.392981
O5 H35 0.969891
O6 C22 1.365796
O6 C18 1.360842
N7 C12 1.442630
N7 C20 1.337823
N7 N8 1.337089
N8 C21 1.312018
N9 C21 1.345788
N9 C20 1.309735
C10 C12 1.551975
C10 C11 1.537291
C10 C13 1.526537
C11 C14 1.405570
C11 C15 1.394735
C12 H28 1.091443
C12 H29 1.088320
C13 H32 1.091002
C13 H31 1.089613
C13 H30 1.088620
C14 C19 1.516670
C14 C16 1.392492
C15 C17 1.380831
C15 H33 1.082308
C16 C18 1.384273
C16 H34 1.080493
C17 C18 1.380582
C17 H36 1.081854
C20 H37 1.078998
C21 H38 1.078365
C22 C24 1.389375
C22 C23 1.386628
C23 C25 1.384854
C23 H39 1.081882
C24 C26 1.385198
C24 H40 1.082871
C25 C27 1.385597
C25 H41 1.081037
C26 C27 1.385719
C26 H42 1.081015

Total SCF energy

Value Units
Total Energy -1769.51890349 Eh
Nuclear Repulsion 2716.71938930 Eh
Electronic Energy -4486.23829279 Eh
One Electron Energy -7830.20481448 Eh
Two Electron Energy 3343.96652169 Eh
Potential Energy -3533.33375164 Eh
Kinetic Energy 1763.81484815 Eh
Virial Ratio 2.00323393
Dispersion correction -0.023956952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.13885 -13.65411 0.48474
y 17.61827 -16.66999 0.94828
z -16.83338 15.19178 -1.64160
μ [Debye] 4.97379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1769.51890349 Eh
Nuclear Repulsion 2716.7193893 Eh
Dispersion correction -0.023956952 Eh

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