GENERAL INFO

Title: coumoxystrobin_CONF327_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422970
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 1.354826
O1 C13 1.351363
O2 C18 1.341951
O2 C21 1.415503
O3 C14 1.208941
O4 C29 1.330802
O4 C31 1.424311
O5 C30 1.324244
O5 C32 1.423835
O6 C29 1.212526
C7 H33 1.090477
C7 H34 1.091710
C7 C8 1.501772
C7 C9 1.530881
C8 C14 1.454764
C8 C10 1.358908
C9 C12 1.525215
C9 H35 1.094690
C9 H36 1.094077
C10 C15 1.493803
C10 C11 1.446487
C11 C16 1.397607
C11 C13 1.394464
C12 H38 1.093358
C12 H37 1.094773
C12 C20 1.521944
C13 C17 1.381376
C15 H40 1.085585
C15 H39 1.091610
C15 H41 1.091676
C16 H42 1.081480
C16 C19 1.379449
C17 H43 1.083242
C17 C18 1.389661
C18 C19 1.398487
C19 H44 1.080432
C20 H46 1.091144
C20 H45 1.092191
C20 H47 1.091006
C21 H49 1.095042
C21 H48 1.090889
C21 C22 1.509925
C22 C23 1.401376
C22 C24 1.392990
C23 C25 1.395677
C23 C26 1.481215
C24 H50 1.084305
C24 C27 1.385022
C25 H51 1.083052
C25 C28 1.385204
C26 C29 1.462711
C26 C30 1.346592
C27 C28 1.386850
C27 H52 1.082418
C28 H53 1.082398
C30 H54 1.086384
C31 H57 1.087059
C31 H55 1.090598
C31 H56 1.090697
C32 H60 1.087077
C32 H58 1.091552
C32 H59 1.091798

Solvation input

CPCM Dielectric -0.04500433Eh

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 -1459.13451361 Eh
Nuclear Repulsion 3324.99822121 Eh
Electronic Energy -4784.13273482 Eh
One Electron Energy -8601.06673484 Eh
Two Electron Energy 3816.93400002 Eh
Potential Energy -2911.98273001 Eh
Kinetic Energy 1452.84821640 Eh
Virial Ratio 2.00432688
Dispersion correction -0.035628060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.29766 -34.45369 0.84398
y -2.03503 3.39484 1.35981
z -8.85454 6.69609 -2.15846
μ [Debye] 6.82997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13451361 Eh
Final Single Point Energy -1459.17014167
CPCM Dielectric -0.04500433 Eh
Nuclear Repulsion 3324.99822121 Eh
Dispersion correction -0.035628060 Eh

Report data Creative Commons License
This HTML file Creative Commons License