GENERAL INFO

Title: coumoxystrobin_CONF979_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422865
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 1.356117
O1 C13 1.348714
O2 C18 1.337060
O2 C21 1.425989
O3 C14 1.209496
O4 C29 1.328487
O4 C31 1.424836
O5 C32 1.424471
O5 C30 1.320086
O6 C29 1.213103
C7 C8 1.504308
C7 H34 1.091787
C7 H33 1.090516
C7 C9 1.532389
C8 C10 1.360210
C8 C14 1.453564
C9 H36 1.094504
C9 C12 1.523047
C9 H35 1.094983
C10 C15 1.494224
C10 C11 1.445138
C11 C16 1.403709
C11 C13 1.389867
C12 H37 1.094151
C12 C20 1.521304
C12 H38 1.093752
C13 C17 1.388849
C15 H41 1.091976
C15 H39 1.085399
C15 H40 1.091240
C16 H42 1.081478
C16 C19 1.372493
C17 H43 1.081944
C17 C18 1.387007
C18 C19 1.404301
C19 H44 1.082430
C20 H47 1.092113
C20 H45 1.092044
C20 H46 1.091151
C21 H49 1.094774
C21 C22 1.498694
C21 H48 1.093079
C22 C24 1.392791
C22 C23 1.398904
C23 C25 1.394148
C23 C26 1.482889
C24 C27 1.384893
C24 H50 1.083835
C25 C28 1.385321
C25 H51 1.083144
C26 C30 1.344955
C26 C29 1.466070
C27 H52 1.082353
C27 C28 1.388283
C28 H53 1.082474
C30 H54 1.087967
C31 H55 1.086996
C31 H56 1.090739
C31 H57 1.090560
C32 H59 1.086905
C32 H60 1.091236
C32 H58 1.091827

Solvation input

CPCM Dielectric -0.04643292Eh

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 -1459.13740854 Eh
Nuclear Repulsion 3135.52759716 Eh
Electronic Energy -4594.66500570 Eh
One Electron Energy -8221.94913039 Eh
Two Electron Energy 3627.28412469 Eh
Potential Energy -2911.98509292 Eh
Kinetic Energy 1452.84768438 Eh
Virial Ratio 2.00432924
Dispersion correction -0.030354376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.60459 -31.82498 -0.22039
y 5.53199 -3.96715 1.56485
z -0.67247 -1.91913 -2.59160
μ [Debye] 7.71541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13740854 Eh
Final Single Point Energy -1459.16776292
CPCM Dielectric -0.04643292 Eh
Nuclear Repulsion 3135.52759716 Eh
Dispersion correction -0.030354376 Eh

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