GENERAL INFO

Title: coumoxystrobin_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423078
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 1.355383
O1 C13 1.350078
O2 C18 1.341195
O2 C21 1.412266
O3 C14 1.209295
O4 C29 1.328399
O4 C31 1.424295
O5 C30 1.322461
O5 C32 1.423605
O6 C29 1.213836
C7 H34 1.090355
C7 H33 1.091575
C7 C8 1.502012
C7 C9 1.531567
C8 C14 1.454177
C8 C10 1.359455
C9 H36 1.094931
C9 H35 1.094183
C9 C12 1.525309
C10 C11 1.445742
C10 C15 1.493802
C11 C13 1.389929
C11 C16 1.402753
C12 H37 1.093410
C12 H38 1.094753
C12 C20 1.522048
C13 C17 1.387731
C15 H39 1.092017
C15 H40 1.091575
C15 H41 1.085503
C16 C19 1.373048
C16 H42 1.081390
C17 H43 1.081420
C17 C18 1.386053
C18 C19 1.402322
C19 H44 1.082389
C20 H46 1.091068
C20 H47 1.091242
C20 H45 1.092270
C21 C22 1.512474
C21 H48 1.095629
C21 H49 1.091585
C22 C23 1.400614
C22 C24 1.395228
C23 C25 1.397714
C23 C26 1.482268
C24 C27 1.383446
C24 H50 1.084275
C25 H51 1.083253
C25 C28 1.383174
C26 C30 1.343614
C26 C29 1.469204
C27 C28 1.387563
C27 H52 1.082367
C28 H53 1.082312
C30 H54 1.087700
C31 H57 1.087333
C31 H56 1.090031
C31 H55 1.091355
C32 H60 1.091342
C32 H59 1.087056
C32 H58 1.091643

Solvation input

CPCM Dielectric -0.04501865Eh

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 -1459.13302061 Eh
Nuclear Repulsion 3369.84314649 Eh
Electronic Energy -4828.97616710 Eh
One Electron Energy -8691.37723929 Eh
Two Electron Energy 3862.40107219 Eh
Potential Energy -2911.97453392 Eh
Kinetic Energy 1452.84151331 Eh
Virial Ratio 2.00433048
Dispersion correction -0.036719842 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.81855 -26.19651 -1.37796
y -12.19658 10.96009 -1.23649
z 9.17742 -11.30324 -2.12582
μ [Debye] 7.16534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13302061 Eh
Final Single Point Energy -1459.16974045
CPCM Dielectric -0.04501865 Eh
Nuclear Repulsion 3369.84314649 Eh
Dispersion correction -0.036719842 Eh

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