GENERAL INFO

Title: coumoxystrobin_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422947
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 C13 1.349119
O1 C14 1.355321
O2 C18 1.341396
O2 C21 1.413817
O3 C14 1.209540
O4 C29 1.329520
O4 C31 1.423666
O5 C30 1.322519
O5 C32 1.422897
O6 C29 1.213446
C7 H34 1.091708
C7 H33 1.090136
C7 C8 1.504299
C7 C9 1.532338
C8 C14 1.453684
C8 C10 1.360371
C9 H36 1.094441
C9 H35 1.095029
C9 C12 1.523399
C10 C15 1.493795
C10 C11 1.445447
C11 C16 1.403545
C11 C13 1.389552
C12 C20 1.521168
C12 H38 1.093689
C12 H37 1.094445
C13 C17 1.387956
C15 H41 1.085563
C15 H39 1.091227
C15 H40 1.092122
C16 H42 1.081471
C16 C19 1.373175
C17 C18 1.385373
C17 H43 1.081344
C18 C19 1.402768
C19 H44 1.082401
C20 H47 1.091883
C20 H46 1.092138
C20 H45 1.091105
C21 H49 1.095489
C21 C22 1.511218
C21 H48 1.091420
C22 C24 1.393149
C22 C23 1.401149
C23 C26 1.481093
C23 C25 1.396415
C24 H50 1.084118
C24 C27 1.384398
C25 H51 1.082930
C25 C28 1.384602
C26 C29 1.463866
C26 C30 1.346338
C27 C28 1.386710
C27 H52 1.082275
C28 H53 1.082293
C30 H54 1.087543
C31 H57 1.086883
C31 H55 1.090375
C31 H56 1.090439
C32 H59 1.091270
C32 H60 1.087353
C32 H58 1.091118

Solvation input

CPCM Dielectric -0.04544967Eh

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 -1459.13398894 Eh
Nuclear Repulsion 3406.23105822 Eh
Electronic Energy -4865.36504716 Eh
One Electron Energy -8763.55138893 Eh
Two Electron Energy 3898.18634177 Eh
Potential Energy -2911.98916475 Eh
Kinetic Energy 1452.85517581 Eh
Virial Ratio 2.00432171
Dispersion correction -0.037797767 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.79923 -23.04333 -0.24409
y -17.63978 17.06357 -0.57620
z 3.12211 -1.39033 1.73178
μ [Debye] 4.68039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13398894 Eh
Final Single Point Energy -1459.1717867
CPCM Dielectric -0.04544967 Eh
Nuclear Repulsion 3406.23105822 Eh
Dispersion correction -0.037797767 Eh

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