GENERAL INFO

Title: coumoxystrobin_CONF323_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422973
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 1.355204
O1 C13 1.350780
O2 C18 1.341953
O2 C21 1.414320
O3 C14 1.208938
O4 C31 1.424963
O4 C29 1.328674
O5 C32 1.424365
O5 C30 1.322279
O6 C29 1.213624
C7 C9 1.530320
C7 H34 1.090998
C7 C8 1.501938
C7 H33 1.091161
C8 C14 1.454618
C8 C10 1.358841
C9 H35 1.095113
C9 C12 1.522678
C9 H36 1.094526
C10 C11 1.445912
C10 C15 1.493835
C11 C16 1.397730
C11 C13 1.394077
C12 H38 1.094227
C12 C20 1.521306
C12 H37 1.094513
C13 C17 1.381815
C15 H41 1.091656
C15 H39 1.085432
C15 H40 1.091687
C16 H42 1.081433
C16 C19 1.378623
C17 H43 1.083121
C17 C18 1.389517
C18 C19 1.399253
C19 H44 1.080290
C20 H45 1.091097
C20 H46 1.092009
C20 H47 1.091824
C21 C22 1.510468
C21 H48 1.095088
C21 H49 1.091108
C22 C24 1.394251
C22 C23 1.400415
C23 C25 1.397019
C23 C26 1.482127
C24 H50 1.084159
C24 C27 1.383954
C25 H51 1.083270
C25 C28 1.383988
C26 C29 1.468484
C26 C30 1.343954
C27 H52 1.082425
C27 C28 1.387516
C28 H53 1.082355
C30 H54 1.087389
C31 H56 1.086780
C31 H57 1.091108
C31 H55 1.090079
C32 H59 1.087054
C32 H58 1.091438
C32 H60 1.091238

Solvation input

CPCM Dielectric -0.04661572Eh

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 -1459.13449501 Eh
Nuclear Repulsion 3315.47122945 Eh
Electronic Energy -4774.60572446 Eh
One Electron Energy -8582.57320482 Eh
Two Electron Energy 3807.96748036 Eh
Potential Energy -2911.98472047 Eh
Kinetic Energy 1452.85022546 Eh
Virial Ratio 2.00432548
Dispersion correction -0.035361846 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.08610 -30.03938 -1.95328
y 11.29954 -7.93185 3.36769
z 9.72564 -10.26300 -0.53736
μ [Debye] 9.98943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13449501 Eh
Final Single Point Energy -1459.16985685
CPCM Dielectric -0.04661572 Eh
Nuclear Repulsion 3315.47122945 Eh
Dispersion correction -0.035361846 Eh

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