GENERAL INFO

Title: coumoxystrobin_CONF572_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422927
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 1.356377
O1 C13 1.350136
O2 C18 1.340261
O2 C21 1.422643
O3 C14 1.209067
O4 C31 1.424206
O4 C29 1.328616
O5 C32 1.423480
O5 C30 1.323667
O6 C29 1.213165
C7 H33 1.091890
C7 C9 1.529491
C7 C8 1.501741
C7 H34 1.091201
C8 C10 1.359537
C8 C14 1.453426
C9 C12 1.522800
C9 H35 1.094458
C9 H36 1.095012
C10 C15 1.493853
C10 C11 1.446235
C11 C13 1.389625
C11 C16 1.403202
C12 C20 1.520517
C12 H38 1.094643
C12 H37 1.094388
C13 C17 1.388562
C15 H40 1.085520
C15 H41 1.091841
C15 H39 1.091648
C16 C19 1.373208
C16 H42 1.081410
C17 H43 1.081680
C17 C18 1.387626
C18 C19 1.403222
C19 H44 1.082287
C20 H46 1.091251
C20 H45 1.092012
C20 H47 1.091901
C21 C22 1.502011
C21 H48 1.093069
C21 H49 1.091185
C22 C24 1.390969
C22 C23 1.400541
C23 C25 1.392486
C23 C26 1.483165
C24 H50 1.083688
C24 C27 1.387100
C25 H51 1.083262
C25 C28 1.386745
C26 C30 1.343623
C26 C29 1.467802
C27 H52 1.082411
C27 C28 1.386446
C28 H53 1.082421
C30 H54 1.087761
C31 H56 1.090409
C31 H57 1.087156
C31 H55 1.090783
C32 H58 1.087138
C32 H60 1.091682
C32 H59 1.091758

Solvation input

CPCM Dielectric -0.04417828Eh

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 -1459.13621627 Eh
Nuclear Repulsion 3246.16647709 Eh
Electronic Energy -4705.30269336 Eh
One Electron Energy -8443.38454721 Eh
Two Electron Energy 3738.08185385 Eh
Potential Energy -2911.97595882 Eh
Kinetic Energy 1452.83974255 Eh
Virial Ratio 2.00433391
Dispersion correction -0.033041244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.09353 -29.21754 -1.12401
y -14.03658 14.24375 0.20717
z 12.98011 -11.85176 1.12835
μ [Debye] 4.08234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13621627 Eh
Final Single Point Energy -1459.16925751
CPCM Dielectric -0.04417828 Eh
Nuclear Repulsion 3246.16647709 Eh
Dispersion correction -0.033041244 Eh

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