GENERAL INFO

Title: coumoxystrobin_CONF103_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422857
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 C13 1.353702
O1 C14 1.356545
O2 C18 1.343784
O2 C21 1.414574
O3 C14 1.213024
O4 C29 1.329854
O4 C31 1.425738
O5 C30 1.322881
O5 C32 1.425546
O6 C29 1.216339
C7 H34 1.090712
C7 C8 1.501490
C7 H33 1.090826
C7 C9 1.528972
C8 C14 1.450207
C8 C10 1.360461
C9 H36 1.094656
C9 C12 1.522060
C9 H35 1.094321
C10 C15 1.492795
C10 C11 1.444622
C11 C16 1.403489
C11 C13 1.389131
C12 C20 1.520422
C12 H37 1.093952
C12 H38 1.094143
C13 C17 1.387796
C15 H40 1.085087
C15 H41 1.091034
C15 H39 1.091766
C16 H42 1.081115
C16 C19 1.372631
C17 C18 1.385124
C17 H43 1.081275
C18 C19 1.402524
C19 H44 1.082031
C20 H45 1.090702
C20 H46 1.091554
C20 H47 1.091447
C21 C22 1.511374
C21 H49 1.094994
C21 H48 1.091223
C22 C24 1.393523
C22 C23 1.400697
C23 C26 1.481323
C23 C25 1.396493
C24 H50 1.083696
C24 C27 1.384245
C25 H51 1.082653
C25 C28 1.384512
C26 C29 1.461112
C26 C30 1.347061
C27 C28 1.386820
C27 H52 1.081920
C28 H53 1.081784
C30 H54 1.086967
C31 H56 1.086138
C31 H57 1.089773
C31 H55 1.089673
C32 H60 1.090257
C32 H59 1.090514
C32 H58 1.086649

Solvation input

CPCM Dielectric -0.05585341Eh

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 -1459.12498437 Eh
Nuclear Repulsion 3366.22860375 Eh
Electronic Energy -4825.35358812 Eh
One Electron Energy -8683.67027549 Eh
Two Electron Energy 3858.31668737 Eh
Potential Energy -2911.98012355 Eh
Kinetic Energy 1452.85513918 Eh
Virial Ratio 2.00431553
Dispersion correction -0.036737305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.59198 -28.80612 -0.21414
y -17.20519 16.72767 -0.47752
z 4.52272 -2.65638 1.86634
μ [Debye] 4.92683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12498437 Eh
Final Single Point Energy -1459.16172167
CPCM Dielectric -0.05585341 Eh
Nuclear Repulsion 3366.22860375 Eh
Dispersion correction -0.036737305 Eh

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