GENERAL INFO

Title: coumoxystrobin_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422945
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 1.355075
O1 C13 1.350017
O2 C18 1.341123
O2 C21 1.411369
O3 C14 1.209146
O4 C29 1.328639
O4 C31 1.424451
O5 C30 1.321822
O5 C32 1.423251
O6 C29 1.213710
C7 H34 1.091231
C7 C9 1.530180
C7 H33 1.091066
C7 C8 1.501345
C8 C14 1.454362
C8 C10 1.359034
C9 H36 1.094821
C9 C12 1.521802
C9 H35 1.095270
C10 C11 1.446002
C10 C15 1.493993
C11 C13 1.389804
C11 C16 1.402819
C12 H37 1.094375
C12 C20 1.520640
C12 H38 1.094305
C13 C17 1.387896
C15 H40 1.091426
C15 H39 1.091991
C15 H41 1.085427
C16 H42 1.081351
C16 C19 1.372831
C17 H43 1.081533
C17 C18 1.385792
C18 C19 1.402340
C19 H44 1.082384
C20 H47 1.091699
C20 H46 1.092106
C20 H45 1.090973
C21 C22 1.512987
C21 H48 1.095697
C21 H49 1.091450
C22 C23 1.400629
C22 C24 1.395806
C23 C26 1.481845
C23 C25 1.398328
C24 H50 1.084385
C24 C27 1.383064
C25 H51 1.083290
C25 C28 1.382764
C26 C29 1.469447
C26 C30 1.343788
C27 C28 1.387826
C27 H52 1.082350
C28 H53 1.082321
C30 H54 1.087643
C31 H57 1.090840
C31 H56 1.087325
C31 H55 1.089547
C32 H58 1.091416
C32 H60 1.087069
C32 H59 1.091699

Solvation input

CPCM Dielectric -0.04467922Eh

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 -1459.13406484 Eh
Nuclear Repulsion 3372.24677439 Eh
Electronic Energy -4831.38083922 Eh
One Electron Energy -8696.08086184 Eh
Two Electron Energy 3864.70002262 Eh
Potential Energy -2911.98668575 Eh
Kinetic Energy 1452.85262091 Eh
Virial Ratio 2.00432352
Dispersion correction -0.036567797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.02412 -25.27267 -1.24854
y -15.32419 14.17508 -1.14911
z 8.98832 -11.26605 -2.27773
μ [Debye] 7.21950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13406484 Eh
Final Single Point Energy -1459.17063263
CPCM Dielectric -0.04467922 Eh
Nuclear Repulsion 3372.24677439 Eh
Dispersion correction -0.036567797 Eh

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