GENERAL INFO

Title: coumoxystrobin_CONF188_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423030
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 1.349775
O1 C14 1.355157
O2 C21 1.414227
O2 C18 1.341497
O3 C14 1.209465
O4 C29 1.329441
O4 C31 1.423753
O5 C30 1.322752
O5 C32 1.422963
O6 C29 1.213540
C7 H34 1.090152
C7 C8 1.501190
C7 H33 1.091581
C7 C9 1.530633
C8 C14 1.453312
C8 C10 1.359660
C9 H36 1.095261
C9 H35 1.093719
C9 C12 1.524948
C10 C15 1.493891
C10 C11 1.445831
C11 C16 1.403346
C11 C13 1.389668
C12 H37 1.093421
C12 H38 1.094552
C12 C20 1.521894
C13 C17 1.387933
C15 H40 1.085612
C15 H41 1.091567
C15 H39 1.091903
C16 H42 1.081371
C16 C19 1.373108
C17 H43 1.081221
C17 C18 1.385811
C18 C19 1.402706
C19 H44 1.082383
C20 H46 1.092375
C20 H47 1.091027
C20 H45 1.091045
C21 H48 1.091362
C21 C22 1.510638
C21 H49 1.095422
C22 C24 1.393003
C22 C23 1.401116
C23 C26 1.481502
C23 C25 1.396169
C24 C27 1.384622
C24 H50 1.084237
C25 H51 1.083014
C25 C28 1.385052
C26 C30 1.346363
C26 C29 1.464327
C27 H52 1.082316
C27 C28 1.386675
C28 H53 1.082277
C30 H54 1.087521
C31 H57 1.086968
C31 H55 1.090385
C31 H56 1.090494
C32 H59 1.091717
C32 H58 1.091384
C32 H60 1.087244

Solvation input

CPCM Dielectric -0.04495822Eh

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 -1459.13463674 Eh
Nuclear Repulsion 3351.21806228 Eh
Electronic Energy -4810.35269902 Eh
One Electron Energy -8653.57893846 Eh
Two Electron Energy 3843.22623944 Eh
Potential Energy -2911.98793842 Eh
Kinetic Energy 1452.85330168 Eh
Virial Ratio 2.00432345
Dispersion correction -0.036351611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.41199 -30.62534 -0.21335
y -14.62357 13.92871 -0.69486
z 5.33266 -3.66000 1.67267
μ [Debye] 4.63568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13463674 Eh
Final Single Point Energy -1459.17098836
CPCM Dielectric -0.04495822 Eh
Nuclear Repulsion 3351.21806228 Eh
Dispersion correction -0.036351611 Eh

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