GENERAL INFO

Title: coumoxystrobin_CONF139_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422826
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 1.356247
O1 C13 1.353875
O2 C18 1.343502
O2 C21 1.413797
O3 C14 1.212943
O4 C31 1.426517
O4 C29 1.328729
O5 C30 1.322789
O5 C32 1.425531
O6 C29 1.216432
C7 H33 1.090453
C7 C8 1.501694
C7 C9 1.530194
C7 H34 1.091180
C8 C14 1.450864
C8 C10 1.359947
C9 C12 1.524337
C9 H35 1.094744
C9 H36 1.093711
C10 C15 1.493318
C10 C11 1.444983
C11 C16 1.402989
C11 C13 1.389495
C12 H38 1.093031
C12 C20 1.521868
C12 H37 1.094284
C13 C17 1.387423
C15 H39 1.085154
C15 H40 1.091778
C15 H41 1.091295
C16 C19 1.373147
C16 H42 1.081224
C17 H43 1.081431
C17 C18 1.385655
C18 C19 1.402183
C19 H44 1.082204
C20 H45 1.090747
C20 H47 1.090818
C20 H46 1.091971
C21 H49 1.091149
C21 C22 1.512703
C21 H48 1.094972
C22 C23 1.400627
C22 C24 1.395733
C23 C25 1.398305
C23 C26 1.482389
C24 C27 1.383461
C24 H50 1.083988
C25 C28 1.383054
C25 H51 1.083176
C26 C29 1.466695
C26 C30 1.344147
C27 H52 1.082044
C27 C28 1.387816
C28 H53 1.081930
C30 H54 1.087271
C31 H55 1.090711
C31 H56 1.089544
C31 H57 1.086796
C32 H60 1.086442
C32 H58 1.090551
C32 H59 1.090850

Solvation input

CPCM Dielectric -0.05581475Eh

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 -1459.12274218 Eh
Nuclear Repulsion 3358.80887929 Eh
Electronic Energy -4817.93162147 Eh
One Electron Energy -8669.50832763 Eh
Two Electron Energy 3851.57670617 Eh
Potential Energy -2911.96069905 Eh
Kinetic Energy 1452.83795687 Eh
Virial Ratio 2.00432587
Dispersion correction -0.036631216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.85449 -29.34394 -1.48945
y -3.40886 0.80893 -2.59993
z 11.00198 -11.56040 -0.55842
μ [Debye] 7.74724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12274218 Eh
Final Single Point Energy -1459.15937339
CPCM Dielectric -0.05581475 Eh
Nuclear Repulsion 3358.80887929 Eh
Dispersion correction -0.036631216 Eh

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