GENERAL INFO

Title: coumoxystrobin_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423055
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 1.349550
O1 C14 1.355598
O2 C18 1.341073
O2 C21 1.412543
O3 C14 1.209558
O4 C29 1.328251
O4 C31 1.424230
O5 C30 1.322077
O5 C32 1.423610
O6 C29 1.213911
C7 C9 1.532436
C7 H34 1.090429
C7 H33 1.091683
C7 C8 1.504269
C8 C10 1.359980
C8 C14 1.454099
C9 C12 1.523475
C9 H36 1.094963
C9 H35 1.094508
C10 C11 1.445620
C10 C15 1.493860
C11 C13 1.389872
C11 C16 1.402915
C12 H37 1.093813
C12 H38 1.094471
C12 C20 1.521226
C13 C17 1.387670
C15 H40 1.092198
C15 H41 1.091194
C15 H39 1.085592
C16 H42 1.081378
C16 C19 1.373179
C17 H43 1.081431
C17 C18 1.386106
C18 C19 1.402399
C19 H44 1.082373
C20 H46 1.091986
C20 H45 1.091075
C20 H47 1.092213
C21 C22 1.512640
C21 H48 1.095546
C21 H49 1.091411
C22 C23 1.400574
C22 C24 1.395317
C23 C26 1.482000
C23 C25 1.397852
C24 H50 1.084247
C24 C27 1.383225
C25 H51 1.083162
C25 C28 1.383185
C26 C29 1.468749
C26 C30 1.343884
C27 C28 1.387667
C27 H52 1.082296
C28 H53 1.082317
C30 H54 1.087766
C31 H57 1.091096
C31 H55 1.089670
C31 H56 1.087298
C32 H60 1.091275
C32 H59 1.087006
C32 H58 1.091625

Solvation input

CPCM Dielectric -0.04528358Eh

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 -1459.13263785 Eh
Nuclear Repulsion 3413.72000441 Eh
Electronic Energy -4872.85264226 Eh
One Electron Energy -8779.07069295 Eh
Two Electron Energy 3906.21805069 Eh
Potential Energy -2911.97697124 Eh
Kinetic Energy 1452.84433339 Eh
Virial Ratio 2.00432827
Dispersion correction -0.037866092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.67683 -20.06046 -1.38363
y -14.87212 13.68024 -1.19188
z 9.02103 -11.17168 -2.15065
μ [Debye] 7.17141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13263785 Eh
Final Single Point Energy -1459.17050394
CPCM Dielectric -0.04528358 Eh
Nuclear Repulsion 3413.72000441 Eh
Dispersion correction -0.037866092 Eh

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