GENERAL INFO

Title: coumoxystrobin_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423084
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 1.349626
O1 C14 1.355377
O2 C18 1.341372
O2 C21 1.412448
O3 C14 1.209263
O4 C29 1.329789
O4 C31 1.423969
O5 C30 1.321989
O5 C32 1.422808
O6 C29 1.213598
C7 H34 1.091258
C7 C8 1.501920
C7 H33 1.091249
C7 C9 1.529795
C8 C14 1.453644
C8 C10 1.359665
C9 H36 1.095236
C9 C12 1.522517
C9 H35 1.094776
C10 C15 1.493816
C10 C11 1.445669
C11 C16 1.403336
C11 C13 1.389874
C12 C20 1.520799
C12 H37 1.094287
C12 H38 1.094547
C13 C17 1.388256
C15 H39 1.085482
C15 H40 1.091455
C15 H41 1.091977
C16 H42 1.081504
C16 C19 1.372897
C17 C18 1.385266
C17 H43 1.081541
C18 C19 1.402499
C19 H44 1.082408
C20 H46 1.091169
C20 H47 1.091952
C20 H45 1.091944
C21 C22 1.511365
C21 H49 1.095604
C21 H48 1.091634
C22 C24 1.393625
C22 C23 1.400619
C23 C26 1.481266
C23 C25 1.396734
C24 H50 1.084312
C24 C27 1.384295
C25 H51 1.083048
C25 C28 1.384356
C26 C29 1.463436
C26 C30 1.346201
C27 C28 1.386933
C27 H52 1.082364
C28 H53 1.082322
C30 H54 1.087466
C31 H57 1.086998
C31 H55 1.090621
C31 H56 1.090609
C32 H59 1.091614
C32 H58 1.091359
C32 H60 1.087412

Solvation input

CPCM Dielectric -0.04445393Eh

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 -1459.13551100 Eh
Nuclear Repulsion 3356.65634220 Eh
Electronic Energy -4815.79185320 Eh
One Electron Energy -8664.40827831 Eh
Two Electron Energy 3848.61642511 Eh
Potential Energy -2911.98928655 Eh
Kinetic Energy 1452.85377555 Eh
Virial Ratio 2.00432372
Dispersion correction -0.036276481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.92410 -29.14333 -0.21923
y -16.75336 16.35243 -0.40093
z 4.92889 -3.22617 1.70272
μ [Debye] 4.48111

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.135511 Eh
Final Single Point Energy -1459.17178748
CPCM Dielectric -0.04445393 Eh
Nuclear Repulsion 3356.6563422 Eh
Dispersion correction -0.036276481 Eh

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