GENERAL INFO

Title: coumoxystrobin_CONF983_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422862
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 1.355800
O1 C13 1.349128
O2 C18 1.338813
O2 C21 1.425610
O3 C14 1.209016
O4 C29 1.327036
O4 C31 1.424474
O5 C30 1.321825
O5 C32 1.424073
O6 C29 1.212681
C7 C8 1.502988
C7 H33 1.091910
C7 H34 1.090023
C7 C9 1.533132
C8 C10 1.360136
C8 C14 1.455368
C9 C12 1.522690
C9 H35 1.094210
C9 H36 1.093733
C10 C11 1.447652
C10 C15 1.494388
C11 C13 1.389616
C11 C16 1.403719
C12 C20 1.521652
C12 H38 1.093872
C12 H37 1.094527
C13 C17 1.388884
C15 H41 1.091705
C15 H40 1.084772
C15 H39 1.091689
C16 C19 1.372953
C16 H42 1.081393
C17 C18 1.386985
C17 H43 1.081743
C18 C19 1.403746
C19 H44 1.082446
C20 H46 1.092047
C20 H45 1.091160
C20 H47 1.091935
C21 C22 1.499155
C21 H48 1.094770
C21 H49 1.093507
C22 C24 1.391808
C22 C23 1.399673
C23 C25 1.393767
C23 C26 1.482270
C24 H50 1.083866
C24 C27 1.385812
C25 C28 1.385925
C25 H51 1.082963
C26 C29 1.467698
C26 C30 1.344763
C27 C28 1.387517
C27 H52 1.082349
C28 H53 1.082501
C30 H54 1.087834
C31 H56 1.086807
C31 H55 1.090225
C31 H57 1.090784
C32 H59 1.087121
C32 H58 1.091383
C32 H60 1.091481

Solvation input

CPCM Dielectric -0.04616338Eh

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 -1459.13717345 Eh
Nuclear Repulsion 3159.48683752 Eh
Electronic Energy -4618.62401097 Eh
One Electron Energy -8270.41817080 Eh
Two Electron Energy 3651.79415984 Eh
Potential Energy -2911.97674890 Eh
Kinetic Energy 1452.83957545 Eh
Virial Ratio 2.00433468
Dispersion correction -0.030660498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.35443 -25.24952 -1.89509
y -6.28412 7.18601 0.90190
z 16.60120 -15.62421 0.97698
μ [Debye] 5.88429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13717345 Eh
Final Single Point Energy -1459.16783395
CPCM Dielectric -0.04616338 Eh
Nuclear Repulsion 3159.48683752 Eh
Dispersion correction -0.030660498 Eh

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