GENERAL INFO

Title: coumoxystrobin_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423009
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 1.354251
O1 C13 1.349600
O2 C18 1.342177
O2 C21 1.420466
O3 C14 1.210081
O4 C29 1.329460
O4 C31 1.424578
O5 C30 1.320309
O5 C32 1.425477
O6 C29 1.212673
C7 H34 1.090646
C7 C8 1.501392
C7 H33 1.091965
C7 C9 1.529174
C8 C10 1.359988
C8 C14 1.454324
C9 C12 1.522483
C9 H35 1.094229
C9 H36 1.095027
C10 C11 1.446438
C10 C15 1.494020
C11 C16 1.403416
C11 C13 1.389798
C12 C20 1.520581
C12 H37 1.094344
C12 H38 1.094516
C13 C17 1.386814
C15 H39 1.091775
C15 H41 1.085317
C15 H40 1.091542
C16 H42 1.081470
C16 C19 1.373950
C17 H43 1.079877
C17 C18 1.385680
C18 C19 1.402573
C19 H44 1.082375
C20 H46 1.091945
C20 H47 1.091144
C20 H45 1.091804
C21 H48 1.093813
C21 H49 1.090914
C21 C22 1.508798
C22 C24 1.392651
C22 C23 1.399758
C23 C26 1.482305
C23 C25 1.394853
C24 H50 1.083152
C24 C27 1.385408
C25 H51 1.083083
C25 C28 1.384992
C26 C29 1.466741
C26 C30 1.347253
C27 H52 1.082400
C27 C28 1.387478
C28 H53 1.082396
C30 H54 1.088056
C31 H55 1.090643
C31 H57 1.090500
C31 H56 1.086841
C32 H58 1.091034
C32 H59 1.091268
C32 H60 1.086510

Solvation input

CPCM Dielectric -0.03976110Eh

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 -1459.13983293 Eh
Nuclear Repulsion 3224.33742137 Eh
Electronic Energy -4683.47725430 Eh
One Electron Energy -8400.03516498 Eh
Two Electron Energy 3716.55791067 Eh
Potential Energy -2911.97714473 Eh
Kinetic Energy 1452.83731180 Eh
Virial Ratio 2.00433808
Dispersion correction -0.031925452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.57967 -34.16350 0.41618
y -3.48039 5.47805 1.99765
z 2.55393 -2.40345 0.15048
μ [Debye] 5.20074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13983293 Eh
Final Single Point Energy -1459.17175838
CPCM Dielectric -0.0397611 Eh
Nuclear Repulsion 3224.33742137 Eh
Dispersion correction -0.031925452 Eh

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