GENERAL INFO

Title: coumoxystrobin_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422840
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 1.356745
O1 C13 1.354009
O2 C18 1.343399
O2 C21 1.414877
O3 C14 1.212808
O4 C29 1.328515
O4 C31 1.426531
O5 C30 1.322931
O5 C32 1.425235
O6 C29 1.216375
C7 C9 1.530709
C7 C8 1.501536
C7 H34 1.091709
C7 H33 1.089985
C8 C14 1.450720
C8 C10 1.360217
C9 H36 1.093632
C9 C12 1.525194
C9 H35 1.095028
C10 C15 1.492958
C10 C11 1.444958
C11 C16 1.402879
C11 C13 1.389178
C12 H38 1.092983
C12 H37 1.094118
C12 C20 1.522395
C13 C17 1.387332
C15 H40 1.091823
C15 H39 1.085310
C15 H41 1.091330
C16 H42 1.081194
C16 C19 1.373240
C17 C18 1.386005
C17 H43 1.081239
C18 C19 1.402028
C19 H44 1.082192
C20 H46 1.090795
C20 H47 1.092116
C20 H45 1.090715
C21 C22 1.511886
C21 H48 1.094787
C21 H49 1.091028
C22 C23 1.400326
C22 C24 1.395023
C23 C25 1.397251
C23 C26 1.482486
C24 H50 1.083834
C24 C27 1.383902
C25 H51 1.083092
C25 C28 1.383667
C26 C29 1.466560
C26 C30 1.344439
C27 H52 1.082048
C27 C28 1.387627
C28 H53 1.082048
C30 H54 1.087148
C31 H55 1.089741
C31 H56 1.086716
C31 H57 1.090531
C32 H59 1.090464
C32 H58 1.086522
C32 H60 1.090884

Solvation input

CPCM Dielectric -0.05588185Eh

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 -1459.12305305 Eh
Nuclear Repulsion 3363.49158756 Eh
Electronic Energy -4822.61464061 Eh
One Electron Energy -8678.76527881 Eh
Two Electron Energy 3856.15063819 Eh
Potential Energy -2911.96199468 Eh
Kinetic Energy 1452.83894163 Eh
Virial Ratio 2.00432540
Dispersion correction -0.036720556 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.55121 -26.99021 -1.43899
y -9.88251 7.64131 -2.24120
z 13.62222 -14.89264 -1.27041
μ [Debye] 7.50052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12305305 Eh
Final Single Point Energy -1459.1597736
CPCM Dielectric -0.05588185 Eh
Nuclear Repulsion 3363.49158756 Eh
Dispersion correction -0.036720556 Eh

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