GENERAL INFO

Title: coumoxystrobin_CONF295_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422776
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 1.356589
O1 C13 1.353944
O2 C18 1.343947
O2 C21 1.416570
O3 C14 1.213020
O4 C29 1.329950
O4 C31 1.426412
O5 C30 1.325061
O5 C32 1.426642
O6 C29 1.216034
C7 C9 1.529308
C7 H34 1.091073
C7 H33 1.091065
C7 C8 1.501433
C8 C10 1.360477
C8 C14 1.450355
C9 H36 1.094365
C9 C12 1.522009
C9 H35 1.094790
C10 C11 1.444821
C10 C15 1.493159
C11 C16 1.403394
C11 C13 1.389320
C12 H37 1.094234
C12 C20 1.520580
C12 H38 1.093972
C13 C17 1.387764
C15 H40 1.091147
C15 H39 1.091912
C15 H41 1.085146
C16 H42 1.081130
C16 C19 1.372974
C17 H43 1.081387
C17 C18 1.385650
C18 C19 1.402686
C19 H44 1.082135
C20 H47 1.091555
C20 H46 1.090656
C20 H45 1.091592
C21 C22 1.510749
C21 H48 1.094638
C21 H49 1.090836
C22 C24 1.393056
C22 C23 1.400690
C23 C26 1.480854
C23 C25 1.395973
C24 H50 1.083911
C24 C27 1.385029
C25 H51 1.082914
C25 C28 1.384937
C26 C29 1.460011
C26 C30 1.347274
C27 C28 1.387115
C27 H52 1.082010
C28 H53 1.082007
C30 H54 1.086147
C31 H56 1.086379
C31 H57 1.090050
C31 H55 1.089866
C32 H58 1.091013
C32 H59 1.090929
C32 H60 1.086719

Solvation input

CPCM Dielectric -0.05927325Eh

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 -1459.12544521 Eh
Nuclear Repulsion 3349.76846827 Eh
Electronic Energy -4808.89391348 Eh
One Electron Energy -8650.81741110 Eh
Two Electron Energy 3841.92349762 Eh
Potential Energy -2911.96333720 Eh
Kinetic Energy 1452.83789199 Eh
Virial Ratio 2.00432777
Dispersion correction -0.035865669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.34302 -31.20713 1.13589
y 3.57362 -0.36887 3.20475
z -19.08186 16.98451 -2.09736
μ [Debye] 10.15435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12544521 Eh
Final Single Point Energy -1459.16131088
CPCM Dielectric -0.05927325 Eh
Nuclear Repulsion 3349.76846827 Eh
Dispersion correction -0.035865669 Eh

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