GENERAL INFO

Title: coumoxystrobin_CONF260_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423004
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 1.355076
O1 C13 1.351518
O2 C18 1.342195
O2 C21 1.416476
O3 C14 1.208693
O4 C29 1.331042
O4 C31 1.424425
O5 C30 1.324818
O5 C32 1.423325
O6 C29 1.212379
C7 C9 1.529337
C7 C8 1.500896
C7 H34 1.091119
C7 H33 1.091473
C8 C14 1.454763
C8 C10 1.358434
C9 H36 1.095094
C9 H35 1.094494
C9 C12 1.521731
C10 C11 1.446146
C10 C15 1.493736
C11 C13 1.394403
C11 C16 1.397191
C12 H37 1.094254
C12 H38 1.094503
C12 C20 1.520800
C13 C17 1.381669
C15 H40 1.091629
C15 H41 1.085458
C15 H39 1.091645
C16 H42 1.081357
C16 C19 1.378717
C17 H43 1.083312
C17 C18 1.389729
C18 C19 1.398301
C19 H44 1.080208
C20 H46 1.092071
C20 H47 1.090985
C20 H45 1.091978
C21 H49 1.094961
C21 H48 1.090774
C21 C22 1.510228
C22 C23 1.401483
C22 C24 1.392906
C23 C25 1.395543
C23 C26 1.480756
C24 H50 1.084177
C24 C27 1.385156
C25 H51 1.082856
C25 C28 1.384962
C26 C29 1.462901
C26 C30 1.346525
C27 C28 1.386665
C27 H52 1.082426
C28 H53 1.082304
C30 H54 1.086506
C31 H56 1.086978
C31 H57 1.090501
C31 H55 1.090414
C32 H58 1.087092
C32 H59 1.091764
C32 H60 1.091959

Solvation input

CPCM Dielectric -0.04484079Eh

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 -1459.13545221 Eh
Nuclear Repulsion 3323.00443777 Eh
Electronic Energy -4782.13988998 Eh
One Electron Energy -8597.05594932 Eh
Two Electron Energy 3814.91605934 Eh
Potential Energy -2911.99910871 Eh
Kinetic Energy 1452.86365650 Eh
Virial Ratio 2.00431685
Dispersion correction -0.035377840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.27613 -35.44553 0.83060
y 1.43478 -0.02629 1.40848
z -7.48400 5.42412 -2.05988
μ [Debye] 6.68489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13545221 Eh
Final Single Point Energy -1459.17083005
CPCM Dielectric -0.04484079 Eh
Nuclear Repulsion 3323.00443777 Eh
Dispersion correction -0.035377840 Eh

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