GENERAL INFO

Title: coumoxystrobin_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422937
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 1.348882
O1 C14 1.355627
O2 C18 1.341399
O2 C21 1.412878
O3 C14 1.209326
O4 C29 1.329688
O4 C31 1.423784
O5 C30 1.323095
O5 C32 1.423011
O6 C29 1.213288
C7 C8 1.504478
C7 H33 1.090369
C7 H34 1.091738
C7 C9 1.532218
C8 C10 1.360005
C8 C14 1.454362
C9 H36 1.094510
C9 H35 1.095004
C9 C12 1.523202
C10 C11 1.445572
C10 C15 1.494116
C11 C16 1.403382
C11 C13 1.389533
C12 C20 1.521398
C12 H38 1.093744
C12 H37 1.094558
C13 C17 1.388198
C15 H39 1.091183
C15 H41 1.085660
C15 H40 1.092166
C16 H42 1.081534
C16 C19 1.373134
C17 H43 1.081538
C17 C18 1.385095
C18 C19 1.402515
C19 H44 1.082459
C20 H45 1.092035
C20 H46 1.091045
C20 H47 1.092235
C21 H48 1.091599
C21 H49 1.095538
C21 C22 1.511480
C22 C24 1.393651
C22 C23 1.400801
C23 C26 1.480963
C23 C25 1.396955
C24 H50 1.084315
C24 C27 1.384362
C25 H51 1.082995
C25 C28 1.384242
C26 C29 1.464142
C26 C30 1.345893
C27 H52 1.082388
C27 C28 1.387000
C28 H53 1.082369
C30 H54 1.087455
C31 H56 1.090650
C31 H57 1.090762
C31 H55 1.087064
C32 H58 1.091868
C32 H60 1.091597
C32 H59 1.087587

Solvation input

CPCM Dielectric -0.04485718Eh

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 -1459.13401180 Eh
Nuclear Repulsion 3399.92190078 Eh
Electronic Energy -4859.05591258 Eh
One Electron Energy -8750.94275286 Eh
Two Electron Energy 3891.88684028 Eh
Potential Energy -2911.98199701 Eh
Kinetic Energy 1452.84798521 Eh
Virial Ratio 2.00432669
Dispersion correction -0.037519490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.34406 -23.59124 -0.24717
y -17.02250 16.60878 -0.41372
z 3.84395 -2.12590 1.71805
μ [Debye] 4.53549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1340118 Eh
Final Single Point Energy -1459.17153129
CPCM Dielectric -0.04485718 Eh
Nuclear Repulsion 3399.92190078 Eh
Dispersion correction -0.037519490 Eh

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