Title: difenoconazole_RS_CONF119_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210031
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C19H17Cl2N3O3
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 C15 1.732082
Cl2 C27 1.726829
O3 C10 1.420330
O3 C9 1.397769
O4 C12 1.409563
O4 C9 1.392720
O5 C22 1.366377
O5 C19 1.357281
N6 C11 1.435252
N6 C20 1.341794
N6 N7 1.335684
N7 C21 1.310284
N8 C21 1.350168
N8 C20 1.306936
C9 C11 1.535071
C9 C13 1.527388
C10 C12 1.534074
C10 C14 1.514733
C10 H28 1.094744
C11 H29 1.089707
C11 H30 1.089257
C12 H32 1.096445
C12 H31 1.090498
C13 C15 1.393508
C13 C16 1.391540
C14 H33 1.090986
C14 H35 1.090710
C14 H34 1.089608
C15 C17 1.384388
C16 C18 1.383674
C16 H36 1.081273
C17 C19 1.387016
C17 H37 1.081415
C18 C19 1.387542
C18 H38 1.081483
C20 H39 1.079552
C21 H40 1.078710
C22 C23 1.388463
C22 C24 1.385032
C23 C25 1.384320
C23 H41 1.082404
C24 C26 1.386125
C24 H42 1.081771
C25 C27 1.386962
C25 H43 1.081038
C26 C27 1.385081
C26 H44 1.080981

Total SCF energy

Value Units
Total Energy -2044.66680055 Eh
Nuclear Repulsion 2757.04112287 Eh
Electronic Energy -4801.70792341 Eh
One Electron Energy -8284.37766454 Eh
Two Electron Energy 3482.66974113 Eh
Potential Energy -4083.38688980 Eh
Kinetic Energy 2038.72008926 Eh
Virial Ratio 2.00291688
Dispersion correction -0.025254548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 24.31978 -23.87830 0.44148
y 1.88976 -0.56925 1.32051
z 9.95170 -9.55874 0.39295
μ [Debye] 3.67732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2044.66680055 Eh
Nuclear Repulsion 2757.04112287 Eh
Dispersion correction -0.025254548 Eh

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