GENERAL INFO

Title: coumoxystrobin_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422912
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 1.354640
O1 C13 1.349497
O2 C18 1.342842
O2 C21 1.420872
O3 C14 1.209973
O4 C29 1.329297
O4 C31 1.425722
O5 C30 1.320473
O5 C32 1.426550
O6 C29 1.212742
C7 C8 1.501938
C7 H34 1.092028
C7 C9 1.531285
C7 H33 1.090014
C8 C10 1.359943
C8 C14 1.453811
C9 C12 1.525052
C9 H36 1.093714
C9 H35 1.095302
C10 C15 1.493859
C10 C11 1.446321
C11 C16 1.403429
C11 C13 1.389946
C12 C20 1.522038
C12 H38 1.093466
C12 H37 1.094464
C13 C17 1.386674
C15 H40 1.091879
C15 H41 1.085525
C15 H39 1.091508
C16 C19 1.374117
C16 H42 1.081510
C17 H43 1.079883
C17 C18 1.385658
C18 C19 1.402595
C19 H44 1.082431
C20 H46 1.091152
C20 H45 1.091166
C20 H47 1.092543
C21 H48 1.093827
C21 H49 1.090856
C21 C22 1.508879
C22 C23 1.399830
C22 C24 1.392919
C23 C26 1.482751
C23 C25 1.395089
C24 C27 1.385322
C24 H50 1.083128
C25 H51 1.083134
C25 C28 1.384858
C26 C30 1.347123
C26 C29 1.466837
C27 H52 1.082414
C27 C28 1.387521
C28 H53 1.082426
C30 H54 1.087968
C31 H56 1.090655
C31 H55 1.090513
C31 H57 1.086997
C32 H58 1.091889
C32 H59 1.092798
C32 H60 1.087398

Solvation input

CPCM Dielectric -0.03962039Eh

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 -1459.13833773 Eh
Nuclear Repulsion 3234.16300568 Eh
Electronic Energy -4693.30134341 Eh
One Electron Energy -8419.67110406 Eh
Two Electron Energy 3726.36976066 Eh
Potential Energy -2911.95897459 Eh
Kinetic Energy 1452.82063687 Eh
Virial Ratio 2.00434858
Dispersion correction -0.032397491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.16636 -33.63654 0.52982
y 0.94490 1.06589 2.01079
z -5.99974 6.03279 0.03306
μ [Debye] 5.28615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13833773 Eh
Final Single Point Energy -1459.17073522
CPCM Dielectric -0.03962039 Eh
Nuclear Repulsion 3234.16300568 Eh
Dispersion correction -0.032397491 Eh

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