GENERAL INFO

Title: coumoxystrobin_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423016
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 1.354193
O1 C13 1.349568
O2 C18 1.342272
O2 C21 1.420820
O3 C14 1.210037
O4 C29 1.328815
O4 C31 1.425340
O5 C30 1.320921
O5 C32 1.426997
O6 C29 1.212780
C7 C8 1.501835
C7 H34 1.091446
C7 C9 1.530147
C7 H33 1.091236
C8 C10 1.359926
C8 C14 1.453730
C9 H36 1.094663
C9 C12 1.522860
C9 H35 1.095112
C10 C15 1.493756
C10 C11 1.446123
C11 C13 1.390026
C11 C16 1.403332
C12 H38 1.094275
C12 C20 1.521198
C12 H37 1.094556
C13 C17 1.386649
C15 H41 1.091608
C15 H40 1.091735
C15 H39 1.085516
C16 H42 1.081449
C16 C19 1.374083
C17 H43 1.079719
C17 C18 1.385927
C18 C19 1.402498
C19 H44 1.082383
C20 H46 1.091931
C20 H47 1.091129
C20 H45 1.092045
C21 H48 1.093748
C21 H49 1.090924
C21 C22 1.508676
C22 C23 1.399870
C22 C24 1.392799
C23 C26 1.482935
C23 C25 1.394935
C24 C27 1.385451
C24 H50 1.083104
C25 H51 1.083105
C25 C28 1.384965
C26 C30 1.347166
C26 C29 1.466793
C27 H52 1.082419
C27 C28 1.387381
C28 H53 1.082397
C30 H54 1.087902
C31 H56 1.090567
C31 H55 1.090438
C31 H57 1.086933
C32 H58 1.090551
C32 H59 1.091007
C32 H60 1.086368

Solvation input

CPCM Dielectric -0.03965928Eh

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 -1459.13964976 Eh
Nuclear Repulsion 3225.74299934 Eh
Electronic Energy -4684.88264910 Eh
One Electron Energy -8402.83033481 Eh
Two Electron Energy 3717.94768571 Eh
Potential Energy -2911.96750775 Eh
Kinetic Energy 1452.82785799 Eh
Virial Ratio 2.00434449
Dispersion correction -0.031870176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.60280 -33.10635 0.49645
y 0.00151 2.02228 2.02379
z -8.26308 8.29394 0.03086
μ [Debye] 5.29715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13964976 Eh
Final Single Point Energy -1459.17151994
CPCM Dielectric -0.03965928 Eh
Nuclear Repulsion 3225.74299934 Eh
Dispersion correction -0.031870176 Eh

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