GENERAL INFO

Title: coumoxystrobin_CONF342_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422963
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 1.349574
O1 C14 1.354925
O2 C21 1.415017
O2 C18 1.340933
O3 C14 1.208967
O4 C29 1.331621
O4 C31 1.424201
O5 C32 1.422613
O5 C30 1.324614
O6 C29 1.212205
C7 H33 1.091230
C7 H34 1.090775
C7 C8 1.501684
C7 C9 1.530711
C8 C14 1.453735
C8 C10 1.359062
C9 H35 1.094008
C9 H36 1.094454
C9 C12 1.525034
C10 C15 1.493501
C10 C11 1.446179
C11 C13 1.389797
C11 C16 1.403310
C12 C20 1.522015
C12 H38 1.094634
C12 H37 1.093417
C13 C17 1.387799
C15 H39 1.091750
C15 H41 1.085425
C15 H40 1.091715
C16 H42 1.081611
C16 C19 1.373444
C17 C18 1.385549
C17 H43 1.081266
C18 C19 1.402542
C19 H44 1.082495
C20 H47 1.091050
C20 H45 1.091269
C20 H46 1.092168
C21 H48 1.091058
C21 C22 1.510452
C21 H49 1.095237
C22 C24 1.393239
C22 C23 1.400284
C23 C26 1.481091
C23 C25 1.395916
C24 C27 1.384718
C24 H50 1.084254
C25 C28 1.384773
C25 H51 1.082950
C26 C29 1.463199
C26 C30 1.346245
C27 H52 1.082369
C27 C28 1.386718
C28 H53 1.082242
C30 H54 1.086375
C31 H57 1.090458
C31 H55 1.087086
C31 H56 1.090343
C32 H59 1.087366
C32 H60 1.091550
C32 H58 1.091983

Solvation input

CPCM Dielectric -0.04687067Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13445443 Eh
Nuclear Repulsion 3331.91294569 Eh
Electronic Energy -4791.04740012 Eh
One Electron Energy -8615.17718792 Eh
Two Electron Energy 3824.12978780 Eh
Potential Energy -2911.99066928 Eh
Kinetic Energy 1452.85621485 Eh
Virial Ratio 2.00432131
Dispersion correction -0.035546902 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.87985 -33.37829 0.50156
y -12.06874 10.10428 -1.96446
z 7.63828 -4.55860 3.07968
μ [Debye] 9.37200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13445443 Eh
Final Single Point Energy -1459.17000133
CPCM Dielectric -0.04687067 Eh
Nuclear Repulsion 3331.91294569 Eh
Dispersion correction -0.035546902 Eh

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