GENERAL INFO

Title: coumoxystrobin_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422997
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 1.355746
O1 C13 1.349495
O2 C18 1.340793
O2 C21 1.411023
O3 C14 1.209661
O4 C29 1.327570
O4 C31 1.423943
O5 C30 1.322050
O5 C32 1.423781
O6 C29 1.213768
C7 C8 1.504753
C7 H34 1.090404
C7 H33 1.092052
C7 C9 1.531905
C8 C14 1.453888
C8 C10 1.360045
C9 H35 1.094611
C9 H36 1.094873
C9 C12 1.522754
C10 C15 1.494003
C10 C11 1.445061
C11 C13 1.389573
C11 C16 1.402990
C12 H38 1.094411
C12 C20 1.521472
C12 H37 1.093754
C13 C17 1.387726
C15 H41 1.085658
C15 H40 1.091180
C15 H39 1.092215
C16 H42 1.081443
C16 C19 1.372727
C17 H43 1.081518
C17 C18 1.385969
C18 C19 1.402684
C19 H44 1.082423
C20 H46 1.092200
C20 H45 1.092059
C20 H47 1.091045
C21 H48 1.095793
C21 H49 1.091597
C21 C22 1.513296
C22 C24 1.395822
C22 C23 1.400246
C23 C26 1.481767
C23 C25 1.398382
C24 H50 1.084373
C24 C27 1.382620
C25 H51 1.083087
C25 C28 1.382734
C26 C30 1.343744
C26 C29 1.469308
C27 C28 1.387872
C27 H52 1.082347
C28 H53 1.082307
C30 H54 1.087596
C31 H55 1.091288
C31 H57 1.087146
C31 H56 1.089862
C32 H59 1.087037
C32 H58 1.091759
C32 H60 1.091399

Solvation input

CPCM Dielectric -0.04472604Eh

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 -1459.13215896 Eh
Nuclear Repulsion 3418.52251513 Eh
Electronic Energy -4877.65467409 Eh
One Electron Energy -8788.67922046 Eh
Two Electron Energy 3911.02454637 Eh
Potential Energy -2911.98289953 Eh
Kinetic Energy 1452.85074057 Eh
Virial Ratio 2.00432351
Dispersion correction -0.038119221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.14205 -21.26857 -1.12651
y -15.09434 14.31964 -0.77469
z 6.47118 -9.03506 -2.56388
μ [Debye] 7.38551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13215896 Eh
Final Single Point Energy -1459.17027818
CPCM Dielectric -0.04472604 Eh
Nuclear Repulsion 3418.52251513 Eh
Dispersion correction -0.038119221 Eh

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