GENERAL INFO

Title: coumoxystrobin_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423038
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 1.349655
O1 C14 1.355593
O2 C18 1.341486
O2 C21 1.413014
O3 C14 1.209293
O4 C29 1.329697
O4 C31 1.423605
O5 C30 1.322417
O5 C32 1.422679
O6 C29 1.213547
C7 H34 1.091717
C7 C8 1.502076
C7 H33 1.090231
C7 C9 1.530936
C8 C14 1.453661
C8 C10 1.359629
C9 C12 1.525326
C9 H36 1.094182
C9 H35 1.094866
C10 C15 1.493794
C10 C11 1.445397
C11 C16 1.403357
C11 C13 1.389759
C12 H37 1.094759
C12 H38 1.093414
C12 C20 1.521738
C13 C17 1.388229
C15 H39 1.085519
C15 H40 1.091525
C15 H41 1.091970
C16 H42 1.081441
C16 C19 1.372752
C17 C18 1.385380
C17 H43 1.081380
C18 C19 1.402651
C19 H44 1.082378
C20 H46 1.092175
C20 H45 1.091013
C20 H47 1.091177
C21 C22 1.511261
C21 H49 1.095577
C21 H48 1.091582
C22 C24 1.393474
C22 C23 1.400918
C23 C26 1.481391
C23 C25 1.396560
C24 H50 1.084333
C24 C27 1.384333
C25 H51 1.082999
C25 C28 1.384626
C26 C29 1.463992
C26 C30 1.346403
C27 C28 1.386823
C27 H52 1.082356
C28 H53 1.082309
C30 H54 1.087535
C31 H56 1.087072
C31 H57 1.090583
C31 H55 1.090621
C32 H60 1.091764
C32 H59 1.091296
C32 H58 1.087452

Solvation input

CPCM Dielectric -0.04479731Eh

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 -1459.13421066 Eh
Nuclear Repulsion 3361.35083249 Eh
Electronic Energy -4820.48504315 Eh
One Electron Energy -8673.87581569 Eh
Two Electron Energy 3853.39077254 Eh
Potential Energy -2911.98600523 Eh
Kinetic Energy 1452.85179457 Eh
Virial Ratio 2.00432420
Dispersion correction -0.036644894 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.70512 -29.97606 -0.27094
y -14.18357 13.66771 -0.51587
z 3.14952 -1.42658 1.72294
μ [Debye] 4.62304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13421066 Eh
Final Single Point Energy -1459.17085555
CPCM Dielectric -0.04479731 Eh
Nuclear Repulsion 3361.35083249 Eh
Dispersion correction -0.036644894 Eh

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