GENERAL INFO

Title: coumoxystrobin_CONF371_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422736
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 1.355891
O1 C13 1.354840
O2 C18 1.344408
O2 C21 1.415447
O3 C14 1.212610
O4 C31 1.427003
O4 C29 1.328452
O5 C30 1.322830
O5 C32 1.426723
O6 C29 1.216632
C7 C8 1.501227
C7 H33 1.091605
C7 C9 1.530070
C7 H34 1.089687
C8 C10 1.359531
C8 C14 1.451594
C9 H35 1.093547
C9 H36 1.095008
C9 C12 1.524642
C10 C15 1.492957
C10 C11 1.445409
C11 C16 1.398293
C11 C13 1.393720
C12 H37 1.092929
C12 H38 1.094199
C12 C20 1.522465
C13 C17 1.381173
C15 H39 1.085433
C15 H41 1.091633
C15 H40 1.091174
C16 H42 1.081290
C16 C19 1.378958
C17 H43 1.082842
C17 C18 1.388964
C18 C19 1.399185
C19 H44 1.080494
C20 H46 1.090782
C20 H47 1.090754
C20 H45 1.092017
C21 H48 1.094529
C21 H49 1.090850
C21 C22 1.510886
C22 C24 1.394828
C22 C23 1.401297
C23 C25 1.397782
C23 C26 1.482645
C24 C27 1.383756
C24 H50 1.083835
C25 C28 1.383658
C25 H51 1.083029
C26 C30 1.344848
C26 C29 1.466912
C27 C28 1.387671
C27 H52 1.081992
C28 H53 1.082052
C30 H54 1.087308
C31 H55 1.089806
C31 H56 1.086556
C31 H57 1.090651
C32 H59 1.086330
C32 H58 1.090840
C32 H60 1.090415

Solvation input

CPCM Dielectric -0.05847963Eh

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 -1459.12336906 Eh
Nuclear Repulsion 3356.72883198 Eh
Electronic Energy -4815.85220104 Eh
One Electron Energy -8665.25817836 Eh
Two Electron Energy 3849.40597732 Eh
Potential Energy -2911.95800785 Eh
Kinetic Energy 1452.83463879 Eh
Virial Ratio 2.00432859
Dispersion correction -0.036776638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.42437 -24.71987 -2.29549
y 6.26801 -2.78724 3.48077
z 19.87056 -19.33338 0.53718
μ [Debye] 10.68572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12336906 Eh
Final Single Point Energy -1459.1601457
CPCM Dielectric -0.05847963 Eh
Nuclear Repulsion 3356.72883198 Eh
Dispersion correction -0.036776638 Eh

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