GENERAL INFO

Title: coumoxystrobin_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422934
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 1.348779
O1 C14 1.355564
O2 C18 1.341318
O2 C21 1.412613
O3 C14 1.209284
O4 C29 1.329374
O4 C31 1.424254
O5 C30 1.322870
O5 C32 1.423326
O6 C29 1.213437
C7 C8 1.504558
C7 H33 1.090684
C7 H34 1.091707
C7 C9 1.532407
C8 C10 1.359911
C8 C14 1.454314
C9 H36 1.094565
C9 H35 1.095035
C9 C12 1.523213
C10 C11 1.445447
C10 C15 1.494154
C11 C16 1.403201
C11 C13 1.389477
C12 C20 1.521235
C12 H38 1.093795
C12 H37 1.094630
C13 C17 1.388256
C15 H39 1.091247
C15 H41 1.085637
C15 H40 1.092130
C16 H42 1.081603
C16 C19 1.373207
C17 H43 1.081763
C17 C18 1.385098
C18 C19 1.402290
C19 H44 1.082588
C20 H47 1.092099
C20 H45 1.091013
C20 H46 1.092267
C21 H48 1.091698
C21 H49 1.095547
C21 C22 1.511462
C22 C24 1.393840
C22 C23 1.400716
C23 C26 1.481087
C23 C25 1.397174
C24 H50 1.084515
C24 C27 1.384451
C25 H51 1.083130
C25 C28 1.384281
C26 C29 1.464095
C26 C30 1.345804
C27 H52 1.082488
C27 C28 1.387171
C28 H53 1.082463
C30 H54 1.087494
C31 H55 1.091183
C31 H56 1.091218
C31 H57 1.087219
C32 H59 1.092137
C32 H58 1.091909
C32 H60 1.087710

Solvation input

CPCM Dielectric -0.04469735Eh

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 -1459.13413228 Eh
Nuclear Repulsion 3396.94314219 Eh
Electronic Energy -4856.07727446 Eh
One Electron Energy -8744.99686242 Eh
Two Electron Energy 3888.91958796 Eh
Potential Energy -2911.97634731 Eh
Kinetic Energy 1452.84221504 Eh
Virial Ratio 2.00433076
Dispersion correction -0.037408990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.42956 -23.68378 -0.25421
y -16.82157 16.45301 -0.36855
z 4.06156 -2.35229 1.70927
μ [Debye] 4.49119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13413228 Eh
Final Single Point Energy -1459.17154127
CPCM Dielectric -0.04469735 Eh
Nuclear Repulsion 3396.94314219 Eh
Dispersion correction -0.037408990 Eh

Report data Creative Commons License
This HTML file Creative Commons License