GENERAL INFO

Title: coumoxystrobin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423025
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 1.354054
O1 C13 1.349650
O2 C18 1.342039
O2 C21 1.420780
O3 C14 1.210083
O4 C29 1.329300
O4 C31 1.424170
O5 C30 1.320071
O5 C32 1.425845
O6 C29 1.212563
C7 H34 1.090687
C7 C8 1.501284
C7 H33 1.091821
C7 C9 1.529240
C8 C10 1.359954
C8 C14 1.454318
C9 C12 1.522334
C9 H35 1.094293
C9 H36 1.095048
C10 C11 1.446409
C10 C15 1.493981
C11 C16 1.403480
C11 C13 1.389851
C12 C20 1.520531
C12 H37 1.094283
C12 H38 1.094507
C13 C17 1.386714
C15 H39 1.091757
C15 H41 1.085337
C15 H40 1.091474
C16 H42 1.081510
C16 C19 1.374021
C17 H43 1.079578
C17 C18 1.385705
C18 C19 1.402601
C19 H44 1.082409
C20 H45 1.091938
C20 H46 1.091224
C20 H47 1.091813
C21 H48 1.093675
C21 H49 1.090904
C21 C22 1.508997
C22 C24 1.392601
C22 C23 1.400134
C23 C26 1.482317
C23 C25 1.394984
C24 C27 1.385426
C24 H50 1.083162
C25 H51 1.083076
C25 C28 1.384988
C26 C29 1.466799
C26 C30 1.347388
C27 C28 1.387449
C27 H52 1.082398
C28 H53 1.082411
C30 H54 1.088183
C31 H57 1.090611
C31 H56 1.090427
C31 H55 1.086779
C32 H60 1.092151
C32 H58 1.092206
C32 H59 1.086927

Solvation input

CPCM Dielectric -0.03968724Eh

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 -1459.13981088 Eh
Nuclear Repulsion 3226.88607879 Eh
Electronic Energy -4686.02588967 Eh
One Electron Energy -8405.14696304 Eh
Two Electron Energy 3719.12107337 Eh
Potential Energy -2911.97506411 Eh
Kinetic Energy 1452.83525323 Eh
Virial Ratio 2.00433949
Dispersion correction -0.031968858 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.47024 -34.06659 0.40365
y -3.67886 5.67282 1.99397
z 3.05506 -2.91133 0.14373
μ [Debye] 5.18395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13981088 Eh
Final Single Point Energy -1459.17177973
CPCM Dielectric -0.03968724 Eh
Nuclear Repulsion 3226.88607879 Eh
Dispersion correction -0.031968858 Eh

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