GENERAL INFO

Title: coumoxystrobin_CONF328_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422969
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 1.355271
O1 C13 1.350812
O2 C21 1.412809
O2 C18 1.342039
O3 C14 1.208938
O4 C31 1.424837
O4 C29 1.328856
O5 C30 1.322469
O5 C32 1.424173
O6 C29 1.213573
C7 C9 1.530119
C7 H34 1.090945
C7 C8 1.501873
C7 H33 1.091307
C8 C14 1.455065
C8 C10 1.359016
C9 H35 1.095090
C9 C12 1.522489
C9 H36 1.094493
C10 C11 1.446094
C10 C15 1.493813
C11 C16 1.397787
C11 C13 1.394372
C12 H38 1.094201
C12 C20 1.520922
C12 H37 1.094594
C13 C17 1.381646
C15 H40 1.091836
C15 H41 1.085469
C15 H39 1.091475
C16 C19 1.378815
C16 H42 1.081538
C17 H43 1.083007
C17 C18 1.389531
C18 C19 1.399174
C19 H44 1.080459
C20 H45 1.091099
C20 H46 1.091997
C20 H47 1.091805
C21 H48 1.095205
C21 C22 1.510933
C21 H49 1.091363
C22 C24 1.394816
C22 C23 1.400899
C23 C25 1.397788
C23 C26 1.482037
C24 C27 1.383765
C24 H50 1.084175
C25 H51 1.083148
C25 C28 1.383602
C26 C30 1.344020
C26 C29 1.468467
C27 H52 1.082358
C27 C28 1.387599
C28 H53 1.082494
C30 H54 1.087507
C31 H55 1.087129
C31 H56 1.091348
C31 H57 1.090146
C32 H60 1.087043
C32 H59 1.091642
C32 H58 1.091137

Solvation input

CPCM Dielectric -0.04665510Eh

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 -1459.13423638 Eh
Nuclear Repulsion 3323.88857941 Eh
Electronic Energy -4783.02281579 Eh
One Electron Energy -8599.38158132 Eh
Two Electron Energy 3816.35876553 Eh
Potential Energy -2911.98033493 Eh
Kinetic Energy 1452.84609855 Eh
Virial Ratio 2.00432815
Dispersion correction -0.035638476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.16334 -30.05333 -1.88999
y 10.83650 -7.49990 3.33660
z 10.55195 -10.97789 -0.42594
μ [Debye] 9.80700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13423638 Eh
Final Single Point Energy -1459.16987486
CPCM Dielectric -0.0466551 Eh
Nuclear Repulsion 3323.88857941 Eh
Dispersion correction -0.035638476 Eh

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