GENERAL INFO

Title: coumoxystrobin_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422968
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 1.354764
O1 C13 1.349556
O2 C18 1.342009
O2 C21 1.420741
O3 C14 1.209795
O4 C29 1.329746
O4 C31 1.424568
O5 C30 1.320121
O5 C32 1.426147
O6 C29 1.212581
C7 C8 1.501804
C7 H34 1.091529
C7 C9 1.529354
C7 H33 1.091291
C8 C10 1.359860
C8 C14 1.453496
C9 H36 1.094543
C9 C12 1.522785
C9 H35 1.095019
C10 C15 1.493631
C10 C11 1.445917
C11 C13 1.389754
C11 C16 1.403412
C12 H38 1.094277
C12 C20 1.520969
C12 H37 1.094565
C13 C17 1.387070
C15 H40 1.091661
C15 H39 1.091641
C15 H41 1.085482
C16 H42 1.081451
C16 C19 1.373730
C17 H43 1.079924
C17 C18 1.385903
C18 C19 1.402691
C19 H44 1.082385
C20 H46 1.091835
C20 H47 1.091131
C20 H45 1.091989
C21 H48 1.093326
C21 H49 1.090997
C21 C22 1.508908
C22 C24 1.393076
C22 C23 1.400075
C23 C26 1.482132
C23 C25 1.395289
C24 H50 1.083198
C24 C27 1.385138
C25 H51 1.083039
C25 C28 1.384671
C26 C29 1.466344
C26 C30 1.347708
C27 H52 1.082445
C27 C28 1.387627
C28 H53 1.082395
C30 H54 1.087955
C31 H55 1.090656
C31 H57 1.090438
C31 H56 1.086863
C32 H60 1.090441
C32 H58 1.091181
C32 H59 1.086501

Solvation input

CPCM Dielectric -0.03967956Eh

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 -1459.13983026 Eh
Nuclear Repulsion 3226.33352519 Eh
Electronic Energy -4685.47335545 Eh
One Electron Energy -8403.96667705 Eh
Two Electron Energy 3718.49332160 Eh
Potential Energy -2911.97523530 Eh
Kinetic Energy 1452.83540504 Eh
Virial Ratio 2.00433939
Dispersion correction -0.031916827 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.02219 -33.54647 0.47571
y -0.64598 2.69346 2.04748
z -7.38385 7.29507 -0.08878
μ [Debye] 5.34766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13983026 Eh
Final Single Point Energy -1459.17174709
CPCM Dielectric -0.03967956 Eh
Nuclear Repulsion 3226.33352519 Eh
Dispersion correction -0.031916827 Eh

Report data Creative Commons License
This HTML file Creative Commons License