GENERAL INFO

Title: coumoxystrobin_CONF510_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422935
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 1.356461
O1 C13 1.350231
O2 C18 1.340477
O2 C21 1.423444
O3 C14 1.209130
O4 C31 1.424144
O4 C29 1.328628
O5 C32 1.423989
O5 C30 1.323098
O6 C29 1.213109
C7 C9 1.529475
C7 H33 1.091865
C7 C8 1.501349
C7 H34 1.091206
C8 C10 1.359547
C8 C14 1.453181
C9 C12 1.522466
C9 H36 1.094924
C9 H35 1.094481
C10 C15 1.493944
C10 C11 1.445816
C11 C13 1.389880
C11 C16 1.402935
C12 C20 1.520695
C12 H38 1.094585
C12 H37 1.094400
C13 C17 1.387994
C15 H41 1.091511
C15 H39 1.085551
C15 H40 1.091871
C16 C19 1.373092
C16 H42 1.081431
C17 H43 1.081571
C17 C18 1.387489
C18 C19 1.403106
C19 H44 1.082546
C20 H46 1.091196
C20 H45 1.091974
C20 H47 1.091900
C21 C22 1.502403
C21 H48 1.092645
C21 H49 1.090096
C22 C24 1.390846
C22 C23 1.400367
C23 C25 1.392399
C23 C26 1.483224
C24 H50 1.083683
C24 C27 1.387073
C25 H51 1.083258
C25 C28 1.386837
C26 C29 1.467942
C26 C30 1.344107
C27 H52 1.082379
C27 C28 1.386328
C28 H53 1.082432
C30 H54 1.087546
C31 H56 1.090588
C31 H57 1.087054
C31 H55 1.090791
C32 H58 1.087116
C32 H60 1.091549
C32 H59 1.091703

Solvation input

CPCM Dielectric -0.04413539Eh

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 -1459.13592527 Eh
Nuclear Repulsion 3267.66586606 Eh
Electronic Energy -4726.80179132 Eh
One Electron Energy -8486.52971534 Eh
Two Electron Energy 3759.72792402 Eh
Potential Energy -2911.98075892 Eh
Kinetic Energy 1452.84483366 Eh
Virial Ratio 2.00433019
Dispersion correction -0.033579207 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.46766 -28.61043 -1.14277
y -13.96064 14.37246 0.41182
z 13.49799 -12.40976 1.08824
μ [Debye] 4.14538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13592527 Eh
Final Single Point Energy -1459.16950447
CPCM Dielectric -0.04413539 Eh
Nuclear Repulsion 3267.66586606 Eh
Dispersion correction -0.033579207 Eh

Report data Creative Commons License
This HTML file Creative Commons License