GENERAL INFO

Title: coumoxystrobin_CONF485_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/232611
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method:

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 1.354653
O1 C13 1.351204
O2 C21 1.416800
O2 C18 1.342654
O3 C14 1.208915
O4 C31 1.424512
O4 C29 1.330794
O5 C32 1.423003
O5 C30 1.324680
O6 C29 1.212456
C7 C9 1.535332
C7 C8 1.502842
C7 H33 1.091775
C7 H34 1.089493
C8 C14 1.458101
C8 C10 1.359740
C9 C12 1.525652
C9 H35 1.094396
C9 H36 1.092420
C10 C15 1.494511
C10 C11 1.448058
C11 C16 1.397677
C11 C13 1.393900
C12 C20 1.521818
C12 H37 1.094509
C12 H38 1.093145
C13 C17 1.381706
C15 H41 1.091680
C15 H40 1.091656
C15 H39 1.084222
C16 C19 1.378790
C16 H42 1.081184
C17 C18 1.389561
C17 H43 1.083281
C18 C19 1.398278
C19 H44 1.080313
C20 H45 1.091987
C20 H46 1.091346
C20 H47 1.090904
C21 C22 1.510139
C21 H49 1.094813
C21 H48 1.090747
C22 C23 1.401392
C22 C24 1.392885
C23 C26 1.480594
C23 C25 1.395581
C24 C27 1.385211
C24 H50 1.084206
C25 C28 1.384754
C25 H51 1.082800
C26 C29 1.462917
C26 C30 1.346461
C27 C28 1.386661
C27 H52 1.082433
C28 H53 1.082285
C30 H54 1.086565
C31 H56 1.090462
C31 H57 1.090379
C31 H55 1.086969
C32 H58 1.091944
C32 H60 1.091675
C32 H59 1.087131

Solvation input

CPCM Dielectric -0.04479019Eh

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 -1459.13264311 Eh
Nuclear Repulsion 3358.81675870 Eh
Electronic Energy -4817.94940180 Eh
One Electron Energy -8668.63146999 Eh
Two Electron Energy 3850.68206819 Eh
Potential Energy -2911.98296197 Eh
Kinetic Energy 1452.85031886 Eh
Virial Ratio 2.00432414
Dispersion correction -0.036826865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.59059 31.67067 -0.91993
y -5.17370 3.63914 -1.53456
z -7.82449 6.04735 -1.77714
μ [Debye] 6.40984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13264311 Eh
CPCM Dielectric -0.04479019 Eh
Nuclear Repulsion 3358.8167587 Eh
Dispersion correction -0.036826865 Eh

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