GENERAL INFO

Title: coumoxystrobin_CONF931_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422692
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C14 1.357143
O1 C13 1.353403
O2 C18 1.341338
O2 C21 1.427869
O3 C14 1.212727
O4 C29 1.328040
O4 C31 1.426272
O5 C30 1.322441
O5 C32 1.426252
O6 C29 1.215567
C7 H33 1.091532
C7 C8 1.501696
C7 H34 1.090568
C7 C9 1.529948
C8 C10 1.360321
C8 C14 1.450830
C9 C12 1.522304
C9 H35 1.094378
C9 H36 1.094840
C10 C15 1.493493
C10 C11 1.445869
C11 C13 1.389428
C11 C16 1.403838
C12 C20 1.520790
C12 H38 1.094060
C12 H37 1.094070
C13 C17 1.388307
C15 H41 1.091245
C15 H40 1.085180
C15 H39 1.091423
C16 H42 1.081313
C16 C19 1.372853
C17 C18 1.386688
C17 H43 1.081500
C18 C19 1.403813
C19 H44 1.082232
C20 H46 1.090691
C20 H45 1.091697
C20 H47 1.091548
C21 C22 1.498523
C21 H48 1.093937
C21 H49 1.093276
C22 C24 1.391780
C22 C23 1.399797
C23 C25 1.393448
C23 C26 1.482449
C24 H50 1.083557
C24 C27 1.386178
C25 C28 1.386267
C25 H51 1.082799
C26 C30 1.345594
C26 C29 1.464308
C27 C28 1.387583
C27 H52 1.081993
C28 H53 1.082132
C30 H54 1.087354
C31 H56 1.086356
C31 H55 1.089966
C31 H57 1.090322
C32 H58 1.086486
C32 H60 1.090506
C32 H59 1.090679

Solvation input

CPCM Dielectric -0.05769235Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12792228 Eh
Nuclear Repulsion 3130.24453495 Eh
Electronic Energy -4589.37245723 Eh
One Electron Energy -8212.18284411 Eh
Two Electron Energy 3622.81038689 Eh
Potential Energy -2911.95949625 Eh
Kinetic Energy 1452.83157397 Eh
Virial Ratio 2.00433385
Dispersion correction -0.029837087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.21157 -30.18095 -1.96938
y -6.03048 7.11471 1.08423
z 15.54218 -14.57607 0.96611
μ [Debye] 6.21955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12792228 Eh
Final Single Point Energy -1459.15775937
CPCM Dielectric -0.05769235 Eh
Nuclear Repulsion 3130.24453495 Eh
Dispersion correction -0.029837087 Eh

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