GENERAL INFO

Title: coumoxystrobin_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422939
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 1.354944
O1 C13 1.349952
O2 C18 1.340938
O2 C21 1.411748
O3 C14 1.209285
O4 C29 1.328138
O4 C31 1.423890
O5 C30 1.322397
O5 C32 1.424404
O6 C29 1.214107
C7 H34 1.090828
C7 C9 1.529530
C7 H33 1.091122
C7 C8 1.501468
C8 C14 1.453460
C8 C10 1.359328
C9 H36 1.094620
C9 C12 1.522437
C9 H35 1.095130
C10 C11 1.445640
C10 C15 1.493500
C11 C16 1.402651
C11 C13 1.390139
C12 H38 1.094111
C12 C20 1.520607
C12 H37 1.094590
C13 C17 1.387522
C15 H39 1.091820
C15 H40 1.091446
C15 H41 1.085544
C16 H42 1.081258
C16 C19 1.373083
C17 H43 1.081557
C17 C18 1.386324
C18 C19 1.402208
C19 H44 1.082222
C20 H45 1.091082
C20 H47 1.091906
C20 H46 1.091898
C21 C22 1.512435
C21 H48 1.095502
C21 H49 1.091349
C22 C23 1.400743
C22 C24 1.395290
C23 C26 1.482247
C23 C25 1.397854
C24 H50 1.084250
C24 C27 1.382851
C25 H51 1.083077
C25 C28 1.382795
C26 C29 1.469022
C26 C30 1.344091
C27 C28 1.387657
C27 H52 1.082186
C28 H53 1.082097
C30 H54 1.087667
C31 H57 1.090366
C31 H55 1.089163
C31 H56 1.086143
C32 H59 1.091155
C32 H58 1.086870
C32 H60 1.091545

Solvation input

CPCM Dielectric -0.04495219Eh

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 -1459.13408076 Eh
Nuclear Repulsion 3367.65741088 Eh
Electronic Energy -4826.79149164 Eh
One Electron Energy -8686.90466526 Eh
Two Electron Energy 3860.11317362 Eh
Potential Energy -2911.99370916 Eh
Kinetic Energy 1452.85962840 Eh
Virial Ratio 2.00431869
Dispersion correction -0.036407348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.81930 -25.20447 -1.38517
y -14.71443 13.26972 -1.44471
z 10.88596 -12.86448 -1.97852
μ [Debye] 7.15344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13408076 Eh
Final Single Point Energy -1459.17048811
CPCM Dielectric -0.04495219 Eh
Nuclear Repulsion 3367.65741088 Eh
Dispersion correction -0.036407348 Eh

Report data Creative Commons License
This HTML file Creative Commons License