GENERAL INFO

Title: coumoxystrobin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422892
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 1.355147
O1 C13 1.349267
O2 C21 1.420834
O2 C18 1.342121
O3 C14 1.210031
O4 C29 1.329641
O4 C31 1.425427
O5 C30 1.320775
O5 C32 1.425973
O6 C29 1.212525
C7 H33 1.091687
C7 C9 1.532448
C7 H34 1.090247
C7 C8 1.504361
C8 C10 1.360243
C8 C14 1.453947
C9 H35 1.094447
C9 C12 1.522960
C9 H36 1.094835
C10 C15 1.494024
C10 C11 1.445430
C11 C13 1.389768
C11 C16 1.403386
C12 C20 1.521396
C12 H37 1.093903
C12 H38 1.094138
C13 C17 1.386713
C15 H40 1.091323
C15 H41 1.085564
C15 H39 1.091897
C16 H42 1.081441
C16 C19 1.373885
C17 H43 1.079655
C17 C18 1.385803
C18 C19 1.402517
C19 H44 1.082386
C20 H45 1.092017
C20 H47 1.091112
C20 H46 1.092214
C21 H48 1.093657
C21 H49 1.090918
C21 C22 1.508736
C22 C24 1.392975
C22 C23 1.399731
C23 C26 1.482726
C23 C25 1.395085
C24 C27 1.385255
C24 H50 1.083210
C25 H51 1.083084
C25 C28 1.384778
C26 C30 1.347371
C26 C29 1.466975
C27 H52 1.082443
C27 C28 1.387526
C28 H53 1.082406
C30 H54 1.087937
C31 H55 1.090591
C31 H57 1.090424
C31 H56 1.087008
C32 H59 1.090974
C32 H60 1.091097
C32 H58 1.086086

Solvation input

CPCM Dielectric -0.03967414Eh

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 -1459.13829752 Eh
Nuclear Repulsion 3269.95081393 Eh
Electronic Energy -4729.08911144 Eh
One Electron Energy -8491.32435009 Eh
Two Electron Energy 3762.23523865 Eh
Potential Energy -2911.97046241 Eh
Kinetic Energy 1452.83216489 Eh
Virial Ratio 2.00434058
Dispersion correction -0.032890298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.75116 -27.28355 0.46761
y 1.17539 0.83929 2.01468
z -11.07108 10.96221 -0.10887
μ [Debye] 5.26431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13829752 Eh
Final Single Point Energy -1459.17118781
CPCM Dielectric -0.03967414 Eh
Nuclear Repulsion 3269.95081393 Eh
Dispersion correction -0.032890298 Eh

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