GENERAL INFO

Title: coumoxystrobin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422938
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 1.354900
O1 C13 1.349206
O2 C18 1.341936
O2 C21 1.420870
O3 C14 1.210116
O4 C31 1.425185
O4 C29 1.329195
O5 C30 1.320631
O5 C32 1.426356
O6 C29 1.212753
C7 H33 1.091783
C7 C9 1.532405
C7 H34 1.090287
C7 C8 1.504197
C8 C10 1.360293
C8 C14 1.453808
C9 H35 1.094438
C9 C12 1.523054
C9 H36 1.094847
C10 C15 1.493974
C10 C11 1.445422
C11 C13 1.389660
C11 C16 1.403513
C12 C20 1.521363
C12 H37 1.093917
C12 H38 1.094132
C13 C17 1.386709
C15 H40 1.091302
C15 H41 1.085561
C15 H39 1.091914
C16 H42 1.081446
C16 C19 1.373893
C17 H43 1.079549
C17 C18 1.385791
C18 C19 1.402686
C19 H44 1.082399
C20 H46 1.092017
C20 H45 1.091139
C20 H47 1.092211
C21 H48 1.093663
C21 H49 1.090937
C21 C22 1.508739
C22 C24 1.392903
C22 C23 1.399957
C23 C26 1.482954
C23 C25 1.395037
C24 C27 1.385353
C24 H50 1.083191
C25 H51 1.083090
C25 C28 1.384856
C26 C30 1.347366
C26 C29 1.466770
C27 H52 1.082454
C27 C28 1.387498
C28 H53 1.082407
C30 H54 1.087967
C31 H56 1.090603
C31 H55 1.090464
C31 H57 1.086969
C32 H60 1.092201
C32 H59 1.091849
C32 H58 1.087088

Solvation input

CPCM Dielectric -0.03965193Eh

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 -1459.13826937 Eh
Nuclear Repulsion 3266.77070186 Eh
Electronic Energy -4725.90897123 Eh
One Electron Energy -8484.95176181 Eh
Two Electron Energy 3759.04279059 Eh
Potential Energy -2911.96553035 Eh
Kinetic Energy 1452.82726099 Eh
Virial Ratio 2.00434395
Dispersion correction -0.032830361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.06915 -27.60045 0.46870
y 1.28348 0.72491 2.00840
z -10.47280 10.42191 -0.05089
μ [Debye] 5.24370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13826937 Eh
Final Single Point Energy -1459.17109973
CPCM Dielectric -0.03965193 Eh
Nuclear Repulsion 3266.77070186 Eh
Dispersion correction -0.032830361 Eh

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