GENERAL INFO

Title: coumoxystrobin_CONF268_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422779
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 1.355501
O1 C13 1.354513
O2 C18 1.344674
O2 C21 1.416937
O3 C14 1.212515
O4 C29 1.330419
O4 C31 1.426788
O5 C30 1.325593
O5 C32 1.425658
O6 C29 1.215445
C7 C8 1.502049
C7 H34 1.091523
C7 H33 1.089455
C7 C9 1.532804
C8 C14 1.453814
C8 C10 1.360098
C9 H35 1.093845
C9 H36 1.093874
C9 C12 1.522614
C10 C11 1.446755
C10 C15 1.493362
C11 C13 1.393285
C11 C16 1.397951
C12 H37 1.094230
C12 C20 1.521014
C12 H38 1.094105
C13 C17 1.381080
C15 H40 1.091192
C15 H41 1.084264
C15 H39 1.091574
C16 H42 1.080944
C16 C19 1.378933
C17 C18 1.389327
C17 H43 1.083020
C18 C19 1.398131
C19 H44 1.080256
C20 H46 1.091720
C20 H47 1.090718
C20 H45 1.091653
C21 H49 1.094199
C21 H48 1.090702
C21 C22 1.510723
C22 C24 1.393099
C22 C23 1.401096
C23 C26 1.481100
C23 C25 1.395984
C24 C27 1.384915
C24 H50 1.083797
C25 H51 1.082758
C25 C28 1.384960
C26 C29 1.460721
C26 C30 1.346828
C27 H52 1.082030
C27 C28 1.386882
C28 H53 1.081947
C30 H54 1.086134
C31 H57 1.086194
C31 H55 1.089751
C31 H56 1.089811
C32 H59 1.091141
C32 H58 1.091096
C32 H60 1.086805

Solvation input

CPCM Dielectric -0.05670882Eh

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 -1459.12432572 Eh
Nuclear Repulsion 3393.19190153 Eh
Electronic Energy -4852.31622726 Eh
One Electron Energy -8737.16579910 Eh
Two Electron Energy 3884.84957184 Eh
Potential Energy -2911.96810779 Eh
Kinetic Energy 1452.84378207 Eh
Virial Ratio 2.00432293
Dispersion correction -0.037739032 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.87737 -24.87923 0.99814
y -8.60118 9.77409 1.17291
z -17.56101 15.02491 -2.53610
μ [Debye] 7.54182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12432572 Eh
Final Single Point Energy -1459.16206475
CPCM Dielectric -0.05670882 Eh
Nuclear Repulsion 3393.19190153 Eh
Dispersion correction -0.037739032 Eh

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