GENERAL INFO

Title: coumoxystrobin_CONF985_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422861
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 1.355628
O1 C13 1.348910
O2 C18 1.337993
O2 C21 1.425451
O3 C14 1.209060
O4 C31 1.424822
O4 C29 1.327430
O5 C30 1.321268
O5 C32 1.424202
O6 C29 1.213302
C7 C8 1.502790
C7 H33 1.092482
C7 H34 1.090077
C7 C9 1.532912
C8 C10 1.359814
C8 C14 1.455340
C9 C12 1.522611
C9 H35 1.094088
C9 H36 1.093778
C10 C11 1.447363
C10 C15 1.494662
C11 C13 1.389663
C11 C16 1.403534
C12 C20 1.521602
C12 H38 1.093869
C12 H37 1.094643
C13 C17 1.388899
C15 H39 1.091893
C15 H41 1.084830
C15 H40 1.091753
C16 C19 1.372824
C16 H42 1.081457
C17 C18 1.386847
C17 H43 1.082045
C18 C19 1.403533
C19 H44 1.082560
C20 H46 1.092183
C20 H45 1.091209
C20 H47 1.092074
C21 C22 1.499256
C21 H48 1.094608
C21 H49 1.093619
C22 C24 1.392168
C22 C23 1.399469
C23 C26 1.482372
C23 C25 1.394151
C24 H50 1.084189
C24 C27 1.385891
C25 C28 1.385929
C25 H51 1.083445
C26 C29 1.467075
C26 C30 1.344965
C27 C28 1.387888
C27 H52 1.082602
C28 H53 1.082687
C30 H54 1.087913
C31 H56 1.086727
C31 H57 1.091207
C31 H55 1.090611
C32 H59 1.087266
C32 H58 1.091458
C32 H60 1.091166

Solvation input

CPCM Dielectric -0.04610161Eh

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 -1459.13720885 Eh
Nuclear Repulsion 3154.87799446 Eh
Electronic Energy -4614.01520331 Eh
One Electron Energy -8261.11161193 Eh
Two Electron Energy 3647.09640862 Eh
Potential Energy -2911.97432576 Eh
Kinetic Energy 1452.83711691 Eh
Virial Ratio 2.00433641
Dispersion correction -0.030615672 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.73307 -25.57538 -1.84231
y -5.75632 6.70392 0.94760
z 16.37820 -15.46977 0.90844
μ [Debye] 5.74991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13720885 Eh
Final Single Point Energy -1459.16782452
CPCM Dielectric -0.04610161 Eh
Nuclear Repulsion 3154.87799446 Eh
Dispersion correction -0.030615672 Eh

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