GENERAL INFO

Title: coumoxystrobin_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423026
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 1.354935
O1 C13 1.349641
O2 C21 1.413731
O2 C18 1.341259
O3 C14 1.209171
O4 C31 1.424347
O4 C29 1.329707
O5 C32 1.422758
O5 C30 1.322957
O6 C29 1.213387
C7 H33 1.091264
C7 H34 1.090733
C7 C8 1.501785
C7 C9 1.530810
C8 C10 1.359295
C8 C14 1.453742
C9 H35 1.094085
C9 C12 1.525297
C9 H36 1.094533
C10 C11 1.446479
C10 C15 1.493587
C11 C13 1.389993
C11 C16 1.403298
C12 H37 1.093395
C12 H38 1.094693
C12 C20 1.522170
C13 C17 1.388249
C15 H41 1.091770
C15 H40 1.085475
C15 H39 1.091649
C16 H42 1.081563
C16 C19 1.373460
C17 H43 1.081468
C17 C18 1.385642
C18 C19 1.402337
C19 H44 1.082525
C20 H47 1.091199
C20 H46 1.091002
C20 H45 1.092225
C21 H48 1.091478
C21 C22 1.510288
C21 H49 1.095335
C22 C24 1.393095
C22 C23 1.400563
C23 C26 1.481315
C23 C25 1.396043
C24 C27 1.384984
C24 H50 1.084306
C25 C28 1.384991
C25 H51 1.083148
C26 C30 1.345520
C26 C29 1.463719
C27 H52 1.082345
C27 C28 1.386723
C28 H53 1.082311
C30 H54 1.087568
C31 H55 1.086980
C31 H57 1.090507
C31 H56 1.090668
C32 H59 1.087360
C32 H60 1.091436
C32 H58 1.091844

Solvation input

CPCM Dielectric -0.04517509Eh

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 -1459.13501194 Eh
Nuclear Repulsion 3326.22916647 Eh
Electronic Energy -4785.36417841 Eh
One Electron Energy -8603.79403426 Eh
Two Electron Energy 3818.42985584 Eh
Potential Energy -2911.98612868 Eh
Kinetic Energy 1452.85111674 Eh
Virial Ratio 2.00432522
Dispersion correction -0.035637853 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.90338 -32.32198 -0.41860
y -8.69188 7.76952 -0.92235
z 3.19637 -1.60653 1.58984
μ [Debye] 4.79151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13501194 Eh
Final Single Point Energy -1459.17064979
CPCM Dielectric -0.04517509 Eh
Nuclear Repulsion 3326.22916647 Eh
Dispersion correction -0.035637853 Eh

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