GENERAL INFO

Title: coumoxystrobin_CONF319_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422977
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 1.355432
O1 C13 1.351201
O2 C18 1.342332
O2 C21 1.416033
O3 C14 1.208799
O4 C29 1.329772
O4 C31 1.424085
O5 C30 1.323026
O5 C32 1.423635
O6 C29 1.212921
C7 H33 1.090371
C7 H34 1.091745
C7 C8 1.502202
C7 C9 1.531080
C8 C14 1.455107
C8 C10 1.358835
C9 H35 1.094702
C9 C12 1.524992
C9 H36 1.094108
C10 C15 1.493861
C10 C11 1.446338
C11 C16 1.397253
C11 C13 1.394286
C12 H38 1.093430
C12 H37 1.094773
C12 C20 1.522067
C13 C17 1.381882
C15 H40 1.085502
C15 H39 1.091575
C15 H41 1.091744
C16 H42 1.081363
C16 C19 1.378799
C17 H43 1.083265
C17 C18 1.389669
C18 C19 1.398796
C19 H44 1.080155
C20 H46 1.091198
C20 H45 1.092179
C20 H47 1.090979
C21 H49 1.095090
C21 H48 1.091172
C21 C22 1.509929
C22 C23 1.401674
C22 C24 1.392591
C23 C25 1.395532
C23 C26 1.481220
C24 H50 1.084203
C24 C27 1.385257
C25 H51 1.083009
C25 C28 1.385342
C26 C29 1.464482
C26 C30 1.345816
C27 C28 1.386605
C27 H52 1.082372
C28 H53 1.082343
C30 H54 1.087508
C31 H56 1.090598
C31 H57 1.087103
C31 H55 1.090521
C32 H59 1.087015
C32 H60 1.091526
C32 H58 1.091864

Solvation input

CPCM Dielectric -0.04529602Eh

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 -1459.13446850 Eh
Nuclear Repulsion 3320.46059757 Eh
Electronic Energy -4779.59506607 Eh
One Electron Energy -8592.03128487 Eh
Two Electron Energy 3812.43621880 Eh
Potential Energy -2911.98641281 Eh
Kinetic Energy 1452.85194432 Eh
Virial Ratio 2.00432427
Dispersion correction -0.035821544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.83918 -32.46418 -0.62500
y 2.65568 0.19733 2.85301
z -10.69300 8.09974 -2.59326
μ [Debye] 9.92776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1344685 Eh
Final Single Point Energy -1459.17029004
CPCM Dielectric -0.04529602 Eh
Nuclear Repulsion 3320.46059757 Eh
Dispersion correction -0.035821544 Eh

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