GENERAL INFO

Title: coumoxystrobin_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422961
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 1.349467
O1 C14 1.354911
O2 C21 1.415216
O2 C18 1.340905
O3 C14 1.209003
O4 C29 1.331437
O4 C31 1.424309
O5 C32 1.422776
O5 C30 1.324797
O6 C29 1.212183
C7 H34 1.090679
C7 H33 1.091180
C7 C8 1.501842
C7 C9 1.530917
C8 C10 1.359144
C8 C14 1.453830
C9 C12 1.525012
C9 H35 1.094066
C9 H36 1.094565
C10 C11 1.446405
C10 C15 1.493606
C11 C13 1.389892
C11 C16 1.403315
C12 H37 1.093400
C12 H38 1.094603
C12 C20 1.522130
C13 C17 1.387673
C15 H41 1.091809
C15 H40 1.085481
C15 H39 1.091555
C16 H42 1.081614
C16 C19 1.373685
C17 C18 1.385536
C17 H43 1.081257
C18 C19 1.402491
C19 H44 1.082531
C20 H47 1.091259
C20 H46 1.091048
C20 H45 1.092181
C21 H48 1.090973
C21 H49 1.095230
C21 C22 1.510062
C22 C24 1.392981
C22 C23 1.400544
C23 C26 1.481202
C23 C25 1.395656
C24 H50 1.084255
C24 C27 1.384875
C25 C28 1.385000
C25 H51 1.082972
C26 C29 1.463361
C26 C30 1.346194
C27 H52 1.082377
C27 C28 1.386672
C28 H53 1.082239
C30 H54 1.086395
C31 H56 1.090449
C31 H57 1.087094
C31 H55 1.090430
C32 H60 1.087238
C32 H58 1.091515
C32 H59 1.091905

Solvation input

CPCM Dielectric -0.04691836Eh

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 -1459.13464795 Eh
Nuclear Repulsion 3326.13527496 Eh
Electronic Energy -4785.26992290 Eh
One Electron Energy -8603.63405447 Eh
Two Electron Energy 3818.36413157 Eh
Potential Energy -2911.98927937 Eh
Kinetic Energy 1452.85463142 Eh
Virial Ratio 2.00432254
Dispersion correction -0.035369990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.81213 -33.37333 0.43880
y -11.86623 9.76340 -2.10283
z 7.63298 -4.57973 3.05325
μ [Debye] 9.48903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13464795 Eh
Final Single Point Energy -1459.17001794
CPCM Dielectric -0.04691836 Eh
Nuclear Repulsion 3326.13527496 Eh
Dispersion correction -0.035369990 Eh

Report data Creative Commons License
This HTML file Creative Commons License