GENERAL INFO

Title: coumoxystrobin_CONF362_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422740
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 1.355006
O1 C13 1.354718
O2 C18 1.344544
O2 C21 1.415229
O3 C14 1.212480
O4 C31 1.426479
O4 C29 1.328401
O5 C30 1.323033
O5 C32 1.426592
O6 C29 1.216557
C7 H33 1.089475
C7 C9 1.533637
C7 C8 1.502587
C7 H34 1.091086
C8 C14 1.453072
C8 C10 1.360390
C9 H36 1.093760
C9 H35 1.093720
C9 C12 1.522721
C10 C15 1.493166
C10 C11 1.446664
C11 C16 1.398550
C11 C13 1.393381
C12 H38 1.093963
C12 H37 1.093666
C12 C20 1.521291
C13 C17 1.381495
C15 H40 1.091051
C15 H41 1.091377
C15 H39 1.084321
C16 C19 1.378614
C16 H42 1.081059
C17 H43 1.082710
C17 C18 1.389152
C18 C19 1.399243
C19 H44 1.080317
C20 H46 1.090682
C20 H45 1.091448
C20 H47 1.091502
C21 H49 1.091002
C21 H48 1.094378
C21 C22 1.510876
C22 C24 1.394595
C22 C23 1.400346
C23 C25 1.397451
C23 C26 1.482352
C24 H50 1.083838
C24 C27 1.383828
C25 C28 1.383704
C25 H51 1.083018
C26 C30 1.344779
C26 C29 1.465667
C27 H52 1.081944
C27 C28 1.387827
C28 H53 1.082106
C30 H54 1.087098
C31 H56 1.086246
C31 H57 1.090719
C31 H55 1.089760
C32 H59 1.086342
C32 H58 1.090736
C32 H60 1.090395

Solvation input

CPCM Dielectric -0.05823549Eh

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 -1459.12334404 Eh
Nuclear Repulsion 3351.82159244 Eh
Electronic Energy -4810.94493649 Eh
One Electron Energy -8655.46113785 Eh
Two Electron Energy 3844.51620137 Eh
Potential Energy -2911.96335712 Eh
Kinetic Energy 1452.84001308 Eh
Virial Ratio 2.00432486
Dispersion correction -0.036615836 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.31201 -27.24406 -1.93205
y 13.00433 -9.33977 3.66456
z 5.36232 -6.31392 -0.95160
μ [Debye] 10.80411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12334404 Eh
Final Single Point Energy -1459.15995988
CPCM Dielectric -0.05823549 Eh
Nuclear Repulsion 3351.82159244 Eh
Dispersion correction -0.036615836 Eh

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