GENERAL INFO

Title: coumoxystrobin_CONF316_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422980
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 1.354935
O1 C13 1.351244
O2 C18 1.342219
O2 C21 1.414996
O3 C14 1.208634
O4 C29 1.329291
O4 C31 1.424427
O5 C30 1.322917
O5 C32 1.423975
O6 C29 1.213148
C7 C8 1.501545
C7 H34 1.090166
C7 H33 1.091725
C7 C9 1.530745
C8 C14 1.454677
C8 C10 1.358655
C9 H36 1.095167
C9 H35 1.093553
C9 C12 1.524943
C10 C11 1.446485
C10 C15 1.493992
C11 C16 1.397348
C11 C13 1.394554
C12 H38 1.094428
C12 H37 1.093251
C12 C20 1.522239
C13 C17 1.381582
C15 H41 1.091514
C15 H40 1.091614
C15 H39 1.085722
C16 H42 1.081491
C16 C19 1.379347
C17 H43 1.083350
C17 C18 1.389607
C18 C19 1.398518
C19 H44 1.080320
C20 H45 1.091129
C20 H46 1.092434
C20 H47 1.091168
C21 H49 1.095139
C21 H48 1.091153
C21 C22 1.509723
C22 C23 1.401664
C22 C24 1.392816
C23 C25 1.395872
C23 C26 1.481600
C24 H50 1.084278
C24 C27 1.385137
C25 H51 1.083035
C25 C28 1.385162
C26 C29 1.464290
C26 C30 1.345830
C27 C28 1.386680
C27 H52 1.082383
C28 H53 1.082363
C30 H54 1.087383
C31 H55 1.090604
C31 H56 1.087001
C31 H57 1.090574
C32 H58 1.087130
C32 H59 1.091289
C32 H60 1.091851

Solvation input

CPCM Dielectric -0.04505092Eh

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 -1459.13479692 Eh
Nuclear Repulsion 3320.53598685 Eh
Electronic Energy -4779.67078377 Eh
One Electron Energy -8592.10171104 Eh
Two Electron Energy 3812.43092728 Eh
Potential Energy -2911.99035183 Eh
Kinetic Energy 1452.85555490 Eh
Virial Ratio 2.00432200
Dispersion correction -0.035881156 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.21962 -32.70430 -0.48467
y 5.18669 -2.31406 2.87263
z -12.40872 9.85415 -2.55457
μ [Debye] 9.84854

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13479692 Eh
Final Single Point Energy -1459.17067808
CPCM Dielectric -0.04505092 Eh
Nuclear Repulsion 3320.53598685 Eh
Dispersion correction -0.035881156 Eh

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