GENERAL INFO

Title: coumoxystrobin_CONF783_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422897
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 C13 1.350389
O1 C14 1.354882
O2 C18 1.344005
O2 C21 1.417070
O3 C14 1.208771
O4 C31 1.425216
O4 C29 1.328943
O5 C32 1.424926
O5 C30 1.321775
O6 C29 1.212579
C7 H34 1.091013
C7 C9 1.529467
C7 C8 1.501897
C7 H33 1.091675
C8 C14 1.455325
C8 C10 1.358714
C9 H35 1.094336
C9 H36 1.095041
C9 C12 1.522735
C10 C11 1.447097
C10 C15 1.494028
C11 C13 1.394268
C11 C16 1.397630
C12 H38 1.094571
C12 H37 1.094305
C12 C20 1.520686
C13 C17 1.381633
C15 H40 1.091437
C15 H41 1.085420
C15 H39 1.091814
C16 H42 1.081497
C16 C19 1.379752
C17 C18 1.389682
C17 H43 1.083065
C18 C19 1.399479
C19 H44 1.079926
C20 H47 1.091809
C20 H46 1.091134
C20 H45 1.091949
C21 H48 1.094462
C21 H49 1.091453
C21 C22 1.507934
C22 C24 1.391741
C22 C23 1.399532
C23 C26 1.482591
C23 C25 1.393407
C24 C27 1.386241
C24 H50 1.082830
C25 H51 1.083096
C25 C28 1.385809
C26 C29 1.467020
C26 C30 1.345451
C27 H52 1.082475
C27 C28 1.387005
C28 H53 1.082328
C30 H54 1.087930
C31 H57 1.086834
C31 H56 1.090431
C31 H55 1.090394
C32 H59 1.091250
C32 H60 1.086969
C32 H58 1.091294

Solvation input

CPCM Dielectric -0.04462838Eh

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 -1459.13757449 Eh
Nuclear Repulsion 3129.51817479 Eh
Electronic Energy -4588.65574928 Eh
One Electron Energy -8209.34193221 Eh
Two Electron Energy 3620.68618293 Eh
Potential Energy -2911.97610689 Eh
Kinetic Energy 1452.83853240 Eh
Virial Ratio 2.00433568
Dispersion correction -0.030452131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.36775 -29.95194 -1.58419
y -13.76233 10.60391 -3.15843
z -14.32889 12.70290 -1.62599
μ [Debye] 9.88664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13757449 Eh
Final Single Point Energy -1459.16802662
CPCM Dielectric -0.04462838 Eh
Nuclear Repulsion 3129.51817479 Eh
Dispersion correction -0.030452131 Eh

Report data Creative Commons License
This HTML file Creative Commons License