GENERAL INFO

Title: coumoxystrobin_CONF197_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423027
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 1.349609
O1 C14 1.355292
O2 C18 1.341437
O2 C21 1.414227
O3 C14 1.209328
O4 C29 1.329672
O4 C31 1.423747
O5 C30 1.322858
O5 C32 1.422487
O6 C29 1.213377
C7 H34 1.091624
C7 C8 1.501858
C7 H33 1.090421
C7 C9 1.530487
C8 C14 1.453674
C8 C10 1.359565
C9 C12 1.525265
C9 H35 1.094789
C9 H36 1.094169
C10 C15 1.493770
C10 C11 1.445803
C11 C16 1.403369
C11 C13 1.389703
C12 C20 1.521836
C12 H38 1.093400
C12 H37 1.094778
C13 C17 1.388119
C15 H41 1.091675
C15 H40 1.085523
C15 H39 1.091813
C16 H42 1.081450
C16 C19 1.373101
C17 C18 1.385700
C17 H43 1.081242
C18 C19 1.402785
C19 H44 1.082445
C20 H46 1.090998
C20 H47 1.092191
C20 H45 1.091165
C21 C22 1.510722
C21 H49 1.095457
C21 H48 1.091444
C22 C24 1.392965
C22 C23 1.401043
C23 C26 1.481392
C23 C25 1.395963
C24 H50 1.084287
C24 C27 1.384720
C25 H51 1.082977
C25 C28 1.384884
C26 C29 1.464246
C26 C30 1.346211
C27 C28 1.386726
C27 H52 1.082330
C28 H53 1.082321
C30 H54 1.087547
C31 H56 1.087068
C31 H57 1.090493
C31 H55 1.090604
C32 H58 1.091801
C32 H59 1.087354
C32 H60 1.091501

Solvation input

CPCM Dielectric -0.04510712Eh

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 -1459.13470186 Eh
Nuclear Repulsion 3349.22094776 Eh
Electronic Energy -4808.35564962 Eh
One Electron Energy -8649.68397711 Eh
Two Electron Energy 3841.32832749 Eh
Potential Energy -2911.98690451 Eh
Kinetic Energy 1452.85220265 Eh
Virial Ratio 2.00432425
Dispersion correction -0.036168523 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.94906 -30.23205 -0.28298
y -13.86551 13.19554 -0.66997
z 2.50369 -0.78043 1.72326
μ [Debye] 4.75429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13470186 Eh
Final Single Point Energy -1459.17087039
CPCM Dielectric -0.04510712 Eh
Nuclear Repulsion 3349.22094776 Eh
Dispersion correction -0.036168523 Eh

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