GENERAL INFO

Title: coumoxystrobin_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423029
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 1.355353
O1 C13 1.349541
O2 C18 1.341076
O2 C21 1.412910
O3 C14 1.209546
O4 C29 1.328263
O4 C31 1.424237
O5 C30 1.322123
O5 C32 1.423562
O6 C29 1.213939
C7 C9 1.532202
C7 H34 1.090377
C7 H33 1.091657
C7 C8 1.504210
C8 C14 1.454060
C8 C10 1.359901
C9 C12 1.523416
C9 H36 1.094987
C9 H35 1.094499
C10 C11 1.445548
C10 C15 1.493794
C11 C13 1.389861
C11 C16 1.402919
C12 H37 1.093862
C12 H38 1.094531
C12 C20 1.521103
C13 C17 1.387528
C15 H41 1.092262
C15 H39 1.091204
C15 H40 1.085588
C16 H42 1.081371
C16 C19 1.373250
C17 H43 1.081393
C17 C18 1.386047
C18 C19 1.402431
C19 H44 1.082347
C20 H46 1.091963
C20 H45 1.091099
C20 H47 1.092209
C21 C22 1.512552
C21 H48 1.095508
C21 H49 1.091391
C22 C23 1.400677
C22 C24 1.395229
C23 C26 1.482037
C23 C25 1.397795
C24 H50 1.084198
C24 C27 1.383288
C25 H51 1.083170
C25 C28 1.383285
C26 C29 1.468801
C26 C30 1.344010
C27 C28 1.387630
C27 H52 1.082295
C28 H53 1.082358
C30 H54 1.087725
C31 H55 1.091221
C31 H56 1.089642
C31 H57 1.087450
C32 H59 1.091278
C32 H58 1.087027
C32 H60 1.091607

Solvation input

CPCM Dielectric -0.04533583Eh

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 -1459.13243125 Eh
Nuclear Repulsion 3416.39258075 Eh
Electronic Energy -4875.52501200 Eh
One Electron Energy -8784.39151542 Eh
Two Electron Energy 3908.86650342 Eh
Potential Energy -2911.97891095 Eh
Kinetic Energy 1452.84647971 Eh
Virial Ratio 2.00432665
Dispersion correction -0.037977080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.33205 -19.77079 -1.43874
y -14.87697 13.61454 -1.26242
z 9.45203 -11.50774 -2.05571
μ [Debye] 7.13953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13243125 Eh
Final Single Point Energy -1459.17040833
CPCM Dielectric -0.04533583 Eh
Nuclear Repulsion 3416.39258075 Eh
Dispersion correction -0.037977080 Eh

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