GENERAL INFO

Title: coumoxystrobin_CONF903_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422891
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 1.351484
O1 C14 1.355350
O2 C21 1.418388
O2 C18 1.344248
O3 C14 1.209076
O4 C31 1.424985
O4 C29 1.329483
O5 C32 1.424862
O5 C30 1.323110
O6 C29 1.212423
C7 C9 1.529372
C7 C8 1.501450
C7 H33 1.091129
C7 H34 1.091382
C8 C10 1.358852
C8 C14 1.454699
C9 H36 1.094434
C9 H35 1.095101
C9 C12 1.522541
C10 C15 1.493374
C10 C11 1.446572
C11 C16 1.397632
C11 C13 1.394475
C12 C20 1.520680
C12 H38 1.094215
C12 H37 1.094603
C13 C17 1.382185
C15 H41 1.085332
C15 H39 1.091518
C15 H40 1.091450
C16 C19 1.379402
C16 H42 1.081542
C17 C18 1.390594
C17 H43 1.083109
C18 C19 1.399410
C19 H44 1.079973
C20 H45 1.091851
C20 H47 1.091069
C20 H46 1.091770
C21 C22 1.508056
C21 H49 1.094029
C21 H48 1.091173
C22 C23 1.398958
C22 C24 1.393445
C23 C25 1.394949
C23 C26 1.481905
C24 C27 1.384797
C24 H50 1.082823
C25 H51 1.083231
C25 C28 1.384034
C26 C29 1.466075
C26 C30 1.346566
C27 H52 1.082404
C27 C28 1.387946
C28 H53 1.082369
C30 H54 1.086835
C31 H57 1.090372
C31 H56 1.090604
C31 H55 1.086940
C32 H59 1.091169
C32 H58 1.086947
C32 H60 1.091387

Solvation input

CPCM Dielectric -0.04517185Eh

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 -1459.13745214 Eh
Nuclear Repulsion 3121.92272153 Eh
Electronic Energy -4581.06017367 Eh
One Electron Energy -8195.21857764 Eh
Two Electron Energy 3614.15840396 Eh
Potential Energy -2911.96640681 Eh
Kinetic Energy 1452.82895466 Eh
Virial Ratio 2.00434222
Dispersion correction -0.029929096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.64336 -23.14428 -4.50092
y 6.41758 -7.87510 -1.45752
z 19.35085 -17.61082 1.74003
μ [Debye] 12.81287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13745214 Eh
Final Single Point Energy -1459.16738124
CPCM Dielectric -0.04517185 Eh
Nuclear Repulsion 3121.92272153 Eh
Dispersion correction -0.029929096 Eh

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