GENERAL INFO

Title: coumoxystrobin_CONF311_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422983
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 1.355071
O1 C13 1.351474
O2 C18 1.343041
O2 C21 1.415352
O3 C14 1.208743
O4 C29 1.329663
O4 C31 1.424146
O5 C30 1.323189
O5 C32 1.423042
O6 C29 1.213261
C7 C8 1.501616
C7 H33 1.090040
C7 H34 1.091581
C7 C9 1.531205
C8 C10 1.358729
C8 C14 1.454838
C9 C12 1.525073
C9 H35 1.095243
C9 H36 1.093663
C10 C11 1.446968
C10 C15 1.494254
C11 C16 1.397580
C11 C13 1.394524
C12 C20 1.522333
C12 H38 1.093274
C12 H37 1.094361
C13 C17 1.381644
C15 H41 1.085711
C15 H39 1.091414
C15 H40 1.091722
C16 H42 1.081487
C16 C19 1.379623
C17 H43 1.083304
C17 C18 1.389540
C18 C19 1.398549
C19 H44 1.080447
C20 H45 1.091056
C20 H46 1.092449
C20 H47 1.091072
C21 H49 1.094930
C21 H48 1.091283
C21 C22 1.510014
C22 C23 1.401570
C22 C24 1.392765
C23 C26 1.480720
C23 C25 1.396021
C24 H50 1.084248
C24 C27 1.385231
C25 H51 1.082991
C25 C28 1.384838
C26 C29 1.463843
C26 C30 1.345594
C27 H52 1.082358
C27 C28 1.386760
C28 H53 1.082358
C30 H54 1.087306
C31 H56 1.090606
C31 H57 1.086897
C31 H55 1.090350
C32 H60 1.091855
C32 H59 1.091681
C32 H58 1.087217

Solvation input

CPCM Dielectric -0.04514492Eh

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 -1459.13471266 Eh
Nuclear Repulsion 3337.83926284 Eh
Electronic Energy -4796.97397551 Eh
One Electron Energy -8626.67348945 Eh
Two Electron Energy 3829.69951394 Eh
Potential Energy -2911.98560474 Eh
Kinetic Energy 1452.85089208 Eh
Virial Ratio 2.00432517
Dispersion correction -0.036222373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.90276 -30.33440 -0.43164
y 0.43529 2.20490 2.64019
z -17.27430 14.47475 -2.79955
μ [Debye] 9.84251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13471266 Eh
Final Single Point Energy -1459.17093503
CPCM Dielectric -0.04514492 Eh
Nuclear Repulsion 3337.83926284 Eh
Dispersion correction -0.036222373 Eh

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