GENERAL INFO

Title: coumoxystrobin_CONF906_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422889
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 1.348569
O1 C14 1.356263
O2 C18 1.338614
O2 C21 1.425653
O3 C14 1.209255
O4 C31 1.424190
O4 C29 1.326771
O5 C32 1.423849
O5 C30 1.321554
O6 C29 1.212994
C7 H34 1.090435
C7 C8 1.504636
C7 H33 1.091632
C7 C9 1.532047
C8 C10 1.360385
C8 C14 1.454264
C9 H35 1.094543
C9 C12 1.523450
C9 H36 1.094956
C10 C15 1.494741
C10 C11 1.446337
C11 C16 1.403779
C11 C13 1.390018
C12 H37 1.093671
C12 H38 1.094032
C12 C20 1.521287
C13 C17 1.388540
C15 H40 1.091959
C15 H39 1.085682
C15 H41 1.091242
C16 H42 1.081492
C16 C19 1.373144
C17 C18 1.386890
C17 H43 1.081685
C18 C19 1.404077
C19 H44 1.082413
C20 H45 1.092209
C20 H46 1.091069
C20 H47 1.091950
C21 C22 1.498854
C21 H48 1.094826
C21 H49 1.093427
C22 C24 1.391929
C22 C23 1.399617
C23 C26 1.482572
C23 C25 1.393678
C24 C27 1.385855
C24 H50 1.083869
C25 C28 1.386043
C25 H51 1.082985
C26 C29 1.466973
C26 C30 1.345043
C27 H52 1.082347
C27 C28 1.387526
C28 H53 1.082509
C30 H54 1.087920
C31 H56 1.086835
C31 H57 1.090822
C31 H55 1.090260
C32 H58 1.087060
C32 H60 1.091344
C32 H59 1.091448

Solvation input

CPCM Dielectric -0.04649976Eh

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 -1459.13724307 Eh
Nuclear Repulsion 3150.34307978 Eh
Electronic Energy -4609.48032285 Eh
One Electron Energy -8252.16645681 Eh
Two Electron Energy 3642.68613396 Eh
Potential Energy -2911.97849390 Eh
Kinetic Energy 1452.84125083 Eh
Virial Ratio 2.00433357
Dispersion correction -0.030619896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.03682 -29.80996 -1.77315
y 6.44836 -5.15677 1.29159
z 4.22230 -3.73529 0.48700
μ [Debye] 5.71166

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13724307 Eh
Final Single Point Energy -1459.16786297
CPCM Dielectric -0.04649976 Eh
Nuclear Repulsion 3150.34307978 Eh
Dispersion correction -0.030619896 Eh

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