GENERAL INFO

Title: coumoxystrobin_CONF944_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422873
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 1.356261
O1 C13 1.349394
O2 C18 1.337625
O2 C21 1.426241
O3 C14 1.208861
O4 C29 1.327754
O4 C31 1.424817
O5 C30 1.321298
O5 C32 1.425487
O6 C29 1.213764
C7 C8 1.502298
C7 H34 1.090975
C7 C9 1.530199
C7 H33 1.091454
C8 C10 1.359361
C8 C14 1.453619
C9 C12 1.522638
C9 H35 1.094644
C9 H36 1.095199
C10 C15 1.494118
C10 C11 1.446030
C11 C13 1.390091
C11 C16 1.403539
C12 C20 1.521586
C12 H38 1.094566
C12 H37 1.094480
C13 C17 1.389155
C15 H40 1.091838
C15 H39 1.085537
C15 H41 1.091619
C16 H42 1.081482
C16 C19 1.372450
C17 C18 1.387198
C17 H43 1.081959
C18 C19 1.404076
C19 H44 1.082417
C20 H47 1.091070
C20 H46 1.092285
C20 H45 1.092109
C21 C22 1.499541
C21 H48 1.094501
C21 H49 1.092897
C22 C24 1.391912
C22 C23 1.399660
C23 C26 1.483132
C23 C25 1.393675
C24 H50 1.084019
C24 C27 1.386105
C25 C28 1.386217
C25 H51 1.083218
C26 C29 1.466739
C26 C30 1.345027
C27 C28 1.387540
C27 H52 1.082469
C28 H53 1.082653
C30 H54 1.087775
C31 H57 1.090026
C31 H55 1.086733
C31 H56 1.090565
C32 H58 1.087520
C32 H60 1.091635
C32 H59 1.091237

Solvation input

CPCM Dielectric -0.04639917Eh

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 -1459.13797830 Eh
Nuclear Repulsion 3141.56891429 Eh
Electronic Energy -4600.70689258 Eh
One Electron Energy -8234.54298561 Eh
Two Electron Energy 3633.83609302 Eh
Potential Energy -2911.97068662 Eh
Kinetic Energy 1452.83270832 Eh
Virial Ratio 2.00433998
Dispersion correction -0.030136794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.90322 -29.69698 -1.79376
y -6.06443 7.11482 1.05039
z 15.96369 -15.16116 0.80253
μ [Debye] 5.66368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1379783 Eh
Final Single Point Energy -1459.16811509
CPCM Dielectric -0.04639917 Eh
Nuclear Repulsion 3141.56891429 Eh
Dispersion correction -0.030136794 Eh

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