GENERAL INFO

Title: coumoxystrobin_CONF96_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422868
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 1.348624
O1 C14 1.355211
O2 C18 1.341325
O2 C21 1.414866
O3 C14 1.209508
O4 C29 1.329582
O4 C31 1.424002
O5 C30 1.323110
O5 C32 1.422399
O6 C29 1.213358
C7 H34 1.091841
C7 H33 1.089695
C7 C8 1.505071
C7 C9 1.533903
C8 C14 1.453779
C8 C10 1.360808
C9 H36 1.094569
C9 H35 1.093555
C9 C12 1.526161
C10 C15 1.493964
C10 C11 1.445788
C11 C16 1.403546
C11 C13 1.389555
C12 H38 1.094457
C12 H37 1.093195
C12 C20 1.521387
C13 C17 1.387799
C15 H39 1.085623
C15 H40 1.091102
C15 H41 1.091935
C16 H42 1.081409
C16 C19 1.373533
C17 H43 1.081383
C17 C18 1.385572
C18 C19 1.402908
C19 H44 1.082486
C20 H45 1.090935
C20 H47 1.089435
C20 H46 1.091681
C21 H48 1.091305
C21 H49 1.095375
C21 C22 1.510212
C22 C24 1.392722
C22 C23 1.401128
C23 C26 1.481294
C23 C25 1.395725
C24 H50 1.084152
C24 C27 1.384853
C25 H51 1.082984
C25 C28 1.384936
C26 C29 1.464215
C26 C30 1.345788
C27 H52 1.082313
C27 C28 1.386534
C28 H53 1.082362
C30 H54 1.087436
C31 H57 1.090487
C31 H55 1.090561
C31 H56 1.087004
C32 H60 1.091616
C32 H58 1.087357
C32 H59 1.091490

Solvation input

CPCM Dielectric -0.04493213Eh

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 -1459.13348498 Eh
Nuclear Repulsion 3387.13897776 Eh
Electronic Energy -4846.27246274 Eh
One Electron Energy -8725.54271637 Eh
Two Electron Energy 3879.27025363 Eh
Potential Energy -2911.98869872 Eh
Kinetic Energy 1452.85521373 Eh
Virial Ratio 2.00432133
Dispersion correction -0.037198473 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.89874 -24.24621 -0.34747
y -15.09267 14.25414 -0.83853
z 0.30553 1.43688 1.74241
μ [Debye] 4.99375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13348498 Eh
Final Single Point Energy -1459.17068346
CPCM Dielectric -0.04493213 Eh
Nuclear Repulsion 3387.13897776 Eh
Dispersion correction -0.037198473 Eh

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