GENERAL INFO

Title: coumoxystrobin_CONF941_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422874
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 1.356122
O1 C13 1.349718
O2 C18 1.338709
O2 C21 1.425897
O3 C14 1.209477
O4 C29 1.326853
O4 C31 1.423788
O5 C30 1.321638
O5 C32 1.424440
O6 C29 1.213515
C7 H33 1.091708
C7 C8 1.502105
C7 H34 1.091435
C7 C9 1.529873
C8 C10 1.359643
C8 C14 1.453413
C9 C12 1.522931
C9 H35 1.094470
C9 H36 1.095111
C10 C11 1.446382
C10 C15 1.493843
C11 C13 1.389911
C11 C16 1.403689
C12 C20 1.520596
C12 H38 1.094616
C12 H37 1.094304
C13 C17 1.388785
C15 H41 1.091545
C15 H40 1.085503
C15 H39 1.091669
C16 C19 1.372832
C16 H42 1.081507
C17 C18 1.387148
C17 H43 1.081563
C18 C19 1.404040
C19 H44 1.082380
C20 H46 1.091161
C20 H45 1.091914
C20 H47 1.091836
C21 H48 1.094617
C21 C22 1.498614
C21 H49 1.093920
C22 C24 1.391295
C22 C23 1.399868
C23 C25 1.392876
C23 C26 1.482361
C24 H50 1.083794
C24 C27 1.386105
C25 C28 1.386527
C25 H51 1.082954
C26 C30 1.344821
C26 C29 1.466467
C27 C28 1.387097
C27 H52 1.082297
C28 H53 1.082434
C30 H54 1.087913
C31 H57 1.090403
C31 H55 1.086821
C31 H56 1.090791
C32 H59 1.087194
C32 H58 1.091362
C32 H60 1.091603

Solvation input

CPCM Dielectric -0.04660631Eh

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 -1459.13883355 Eh
Nuclear Repulsion 3121.12310729 Eh
Electronic Energy -4580.26194085 Eh
One Electron Energy -8193.72681807 Eh
Two Electron Energy 3613.46487722 Eh
Potential Energy -2911.98063905 Eh
Kinetic Energy 1452.84180550 Eh
Virial Ratio 2.00433428
Dispersion correction -0.029585424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.10037 -30.92593 -1.82555
y -5.21436 6.15402 0.93966
z 14.98848 -14.14850 0.83999
μ [Debye] 5.63866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13883355 Eh
Final Single Point Energy -1459.16841898
CPCM Dielectric -0.04660631 Eh
Nuclear Repulsion 3121.12310729 Eh
Dispersion correction -0.029585424 Eh

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