GENERAL INFO

Title: coumoxystrobin_CONF309_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422985
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 1.354952
O1 C13 1.351513
O2 C18 1.342996
O2 C21 1.415365
O3 C14 1.208803
O4 C29 1.329607
O4 C31 1.424033
O5 C30 1.323243
O5 C32 1.423568
O6 C29 1.213219
C7 C8 1.501620
C7 H33 1.090042
C7 H34 1.091583
C7 C9 1.531039
C8 C10 1.358805
C8 C14 1.454706
C9 H36 1.093688
C9 C12 1.525071
C9 H35 1.095221
C10 C11 1.446715
C10 C15 1.494492
C11 C16 1.397598
C11 C13 1.394450
C12 C20 1.522378
C12 H38 1.093382
C12 H37 1.094443
C13 C17 1.381625
C15 H41 1.085683
C15 H39 1.091720
C15 H40 1.091672
C16 H42 1.081457
C16 C19 1.379458
C17 H43 1.083313
C17 C18 1.389561
C18 C19 1.398569
C19 H44 1.080426
C20 H45 1.091107
C20 H46 1.092494
C20 H47 1.091155
C21 H49 1.094932
C21 H48 1.091289
C21 C22 1.510143
C22 C23 1.401540
C22 C24 1.392733
C23 C26 1.480730
C23 C25 1.395945
C24 H50 1.084249
C24 C27 1.385231
C25 H51 1.083028
C25 C28 1.384903
C26 C29 1.463936
C26 C30 1.345713
C27 H52 1.082341
C27 C28 1.386718
C28 H53 1.082365
C30 H54 1.087386
C31 H56 1.090707
C31 H57 1.087052
C31 H55 1.090520
C32 H59 1.091840
C32 H60 1.087327
C32 H58 1.091626

Solvation input

CPCM Dielectric -0.04522820Eh

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 -1459.13461911 Eh
Nuclear Repulsion 3339.80274025 Eh
Electronic Energy -4798.93735935 Eh
One Electron Energy -8630.57869394 Eh
Two Electron Energy 3831.64133459 Eh
Potential Energy -2911.98339287 Eh
Kinetic Energy 1452.84877376 Eh
Virial Ratio 2.00432657
Dispersion correction -0.036320406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.80372 -30.24052 -0.43681
y 0.33874 2.29238 2.63112
z -17.43886 14.61903 -2.81983
μ [Debye] 9.86566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13461911 Eh
Final Single Point Energy -1459.17093951
CPCM Dielectric -0.0452282 Eh
Nuclear Repulsion 3339.80274025 Eh
Dispersion correction -0.036320406 Eh

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