GENERAL INFO

Title: coumoxystrobin_CONF572_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422707
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 1.355986
O1 C13 1.353678
O2 C18 1.342153
O2 C21 1.424778
O3 C14 1.212946
O4 C31 1.426489
O4 C29 1.328363
O5 C32 1.427878
O5 C30 1.323834
O6 C29 1.216211
C7 C9 1.528557
C7 H33 1.091712
C7 C8 1.501499
C7 H34 1.090776
C8 C14 1.449915
C8 C10 1.360389
C9 C12 1.522059
C9 H35 1.094383
C9 H36 1.094711
C10 C11 1.444775
C10 C15 1.493127
C11 C16 1.403347
C11 C13 1.389225
C12 C20 1.520576
C12 H38 1.094195
C12 H37 1.094051
C13 C17 1.387084
C15 H40 1.085119
C15 H41 1.091489
C15 H39 1.091222
C16 C19 1.373427
C16 H42 1.081228
C17 H43 1.081341
C17 C18 1.387245
C18 C19 1.403118
C19 H44 1.082490
C20 H46 1.090743
C20 H45 1.091631
C20 H47 1.091628
C21 C22 1.500830
C21 H48 1.092153
C21 H49 1.090697
C22 C24 1.390689
C22 C23 1.400654
C23 C25 1.392516
C23 C26 1.483677
C24 H50 1.083392
C24 C27 1.387069
C25 H51 1.083070
C25 C28 1.387311
C26 C30 1.344544
C26 C29 1.465104
C27 H52 1.082061
C27 C28 1.386657
C28 H53 1.082002
C30 H54 1.087391
C31 H56 1.090187
C31 H57 1.086375
C31 H55 1.090182
C32 H58 1.086459
C32 H60 1.090862
C32 H59 1.091133

Solvation input

CPCM Dielectric -0.05487169Eh

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 -1459.12586284 Eh
Nuclear Repulsion 3250.00485637 Eh
Electronic Energy -4709.13071922 Eh
One Electron Energy -8451.19486254 Eh
Two Electron Energy 3742.06414332 Eh
Potential Energy -2911.96360468 Eh
Kinetic Energy 1452.83774184 Eh
Virial Ratio 2.00432816
Dispersion correction -0.033182388 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.15381 -29.34258 -1.18878
y -13.82904 14.10629 0.27725
z 12.98753 -11.77383 1.21369
μ [Debye] 4.37538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12586284 Eh
Final Single Point Energy -1459.15904523
CPCM Dielectric -0.05487169 Eh
Nuclear Repulsion 3250.00485637 Eh
Dispersion correction -0.033182388 Eh

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