GENERAL INFO

Title: coumoxystrobin_CONF250_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423008
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 1.355093
O1 C13 1.350968
O2 C18 1.342340
O2 C21 1.414930
O3 C14 1.208712
O4 C29 1.329203
O4 C31 1.424128
O5 C30 1.323158
O5 C32 1.424066
O6 C29 1.213303
C7 C9 1.529582
C7 H34 1.091407
C7 H33 1.091585
C7 C8 1.501625
C8 C14 1.454715
C8 C10 1.358560
C9 H36 1.095054
C9 C12 1.522365
C9 H35 1.094686
C10 C11 1.446229
C10 C15 1.493939
C11 C13 1.394426
C11 C16 1.397128
C12 H37 1.094321
C12 H38 1.094577
C12 C20 1.520928
C13 C17 1.381404
C15 H39 1.091624
C15 H40 1.085514
C15 H41 1.091579
C16 H42 1.081477
C16 C19 1.379347
C17 H43 1.083421
C17 C18 1.389713
C18 C19 1.398389
C19 H44 1.080428
C20 H46 1.092005
C20 H45 1.091084
C20 H47 1.092083
C21 H49 1.095126
C21 H48 1.091283
C21 C22 1.510122
C22 C23 1.401328
C22 C24 1.393056
C23 C25 1.396171
C23 C26 1.481423
C24 H50 1.084459
C24 C27 1.385259
C25 H51 1.083064
C25 C28 1.384942
C26 C29 1.464539
C26 C30 1.345814
C27 C28 1.386809
C27 H52 1.082484
C28 H53 1.082484
C30 H54 1.087636
C31 H55 1.090683
C31 H56 1.087366
C31 H57 1.090695
C32 H58 1.087361
C32 H59 1.092477
C32 H60 1.092044

Solvation input

CPCM Dielectric -0.04519619Eh

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 -1459.13574959 Eh
Nuclear Repulsion 3315.04643535 Eh
Electronic Energy -4774.18218494 Eh
One Electron Energy -8581.16013390 Eh
Two Electron Energy 3806.97794896 Eh
Potential Energy -2911.98724438 Eh
Kinetic Energy 1452.85149479 Eh
Virial Ratio 2.00432546
Dispersion correction -0.035489290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.11278 -33.69142 -0.57864
y 5.95654 -2.99526 2.96129
z -9.23310 6.72666 -2.50644
μ [Debye] 9.97030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13574959 Eh
Final Single Point Energy -1459.17123888
CPCM Dielectric -0.04519619 Eh
Nuclear Repulsion 3315.04643535 Eh
Dispersion correction -0.035489290 Eh

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