GENERAL INFO

Title: coumoxystrobin_CONF125_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423065
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 1.355710
O1 C13 1.350149
O2 C18 1.340839
O2 C21 1.413337
O3 C14 1.209081
O4 C29 1.328873
O4 C31 1.424406
O5 C30 1.322343
O5 C32 1.423061
O6 C29 1.213587
C7 C9 1.531027
C7 C8 1.501807
C7 H34 1.091750
C7 H33 1.090204
C8 C14 1.453773
C8 C10 1.359358
C9 H36 1.093818
C9 C12 1.525432
C9 H35 1.095293
C10 C15 1.493668
C10 C11 1.445825
C11 C16 1.402741
C11 C13 1.389916
C12 H38 1.093413
C12 H37 1.094362
C12 C20 1.522436
C13 C17 1.387678
C15 H40 1.091975
C15 H39 1.085613
C15 H41 1.091673
C16 H42 1.081447
C16 C19 1.373338
C17 C18 1.386239
C17 H43 1.081330
C18 C19 1.402103
C19 H44 1.082444
C20 H45 1.091100
C20 H46 1.092520
C20 H47 1.091149
C21 C22 1.511744
C21 H48 1.095369
C21 H49 1.091360
C22 C23 1.400299
C22 C24 1.394848
C23 C25 1.397180
C23 C26 1.482194
C24 H50 1.084195
C24 C27 1.383715
C25 H51 1.083242
C25 C28 1.383484
C26 C29 1.468553
C26 C30 1.343867
C27 H52 1.082360
C27 C28 1.387411
C28 H53 1.082372
C30 H54 1.087564
C31 H57 1.090083
C31 H55 1.087109
C31 H56 1.091256
C32 H58 1.091316
C32 H60 1.087179
C32 H59 1.091616

Solvation input

CPCM Dielectric -0.04499421Eh

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 -1459.13345289 Eh
Nuclear Repulsion 3356.52515270 Eh
Electronic Energy -4815.65860559 Eh
One Electron Energy -8664.69329042 Eh
Two Electron Energy 3849.03468483 Eh
Potential Energy -2911.98183235 Eh
Kinetic Energy 1452.84837946 Eh
Virial Ratio 2.00432604
Dispersion correction -0.036332903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.48952 -26.90047 -1.41095
y -9.68432 7.58951 -2.09481
z 13.91129 -15.00451 -1.09321
μ [Debye] 6.99531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13345289 Eh
Final Single Point Energy -1459.16978579
CPCM Dielectric -0.04499421 Eh
Nuclear Repulsion 3356.5251527 Eh
Dispersion correction -0.036332903 Eh

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