GENERAL INFO

Title: coumoxystrobin_CONF122_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423068
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 1.355358
O1 C13 1.350003
O2 C18 1.341193
O2 C21 1.412157
O3 C14 1.209362
O4 C29 1.328390
O4 C31 1.424441
O5 C30 1.322357
O5 C32 1.423627
O6 C29 1.213805
C7 H34 1.090469
C7 H33 1.091552
C7 C8 1.502044
C7 C9 1.531921
C8 C14 1.454175
C8 C10 1.359493
C9 H35 1.094170
C9 H36 1.094834
C9 C12 1.525222
C10 C11 1.445772
C10 C15 1.493895
C11 C13 1.389935
C11 C16 1.402763
C12 H37 1.093418
C12 H38 1.094770
C12 C20 1.521985
C13 C17 1.387696
C15 H41 1.092023
C15 H39 1.091548
C15 H40 1.085477
C16 H42 1.081391
C16 C19 1.372990
C17 H43 1.081426
C17 C18 1.385983
C18 C19 1.402263
C19 H44 1.082416
C20 H45 1.091272
C20 H46 1.092237
C20 H47 1.091093
C21 C22 1.512673
C21 H49 1.091553
C21 H48 1.095608
C22 C23 1.400498
C22 C24 1.395329
C23 C26 1.482156
C23 C25 1.397798
C24 C27 1.383354
C24 H50 1.084278
C25 H51 1.083256
C25 C28 1.383176
C26 C29 1.468944
C26 C30 1.343637
C27 C28 1.387571
C27 H52 1.082357
C28 H53 1.082330
C30 H54 1.087696
C31 H56 1.091347
C31 H57 1.090006
C31 H55 1.087353
C32 H58 1.091339
C32 H60 1.087061
C32 H59 1.091632

Solvation input

CPCM Dielectric -0.04497733Eh

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 -1459.13305428 Eh
Nuclear Repulsion 3371.01022240 Eh
Electronic Energy -4830.14327668 Eh
One Electron Energy -8693.73020042 Eh
Two Electron Energy 3863.58692374 Eh
Potential Energy -2911.97570329 Eh
Kinetic Energy 1452.84264902 Eh
Virial Ratio 2.00432972
Dispersion correction -0.036755713 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.94523 -26.30087 -1.35564
y -12.42496 11.27822 -1.14674
z 8.66137 -10.86353 -2.20216
μ [Debye] 7.19032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13305428 Eh
Final Single Point Energy -1459.16980999
CPCM Dielectric -0.04497733 Eh
Nuclear Repulsion 3371.0102224 Eh
Dispersion correction -0.036755713 Eh

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