GENERAL INFO

Title: coumoxystrobin_CONF731_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422909
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 C13 1.350963
O1 C14 1.355254
O2 C21 1.418397
O2 C18 1.343801
O3 C14 1.208968
O4 C31 1.425358
O4 C29 1.329345
O5 C32 1.425280
O5 C30 1.321294
O6 C29 1.212784
C7 H34 1.091587
C7 H33 1.091232
C7 C8 1.501861
C7 C9 1.529113
C8 C10 1.358757
C8 C14 1.454865
C9 H36 1.095059
C9 H35 1.094648
C9 C12 1.522685
C10 C11 1.446250
C10 C15 1.493635
C11 C13 1.394392
C11 C16 1.397542
C12 H38 1.094622
C12 H37 1.094274
C12 C20 1.520522
C13 C17 1.381944
C15 H41 1.085475
C15 H39 1.091699
C15 H40 1.091639
C16 C19 1.379435
C16 H42 1.081641
C17 H43 1.083161
C17 C18 1.390283
C18 C19 1.399386
C19 H44 1.079796
C20 H46 1.091114
C20 H47 1.091915
C20 H45 1.092010
C21 H48 1.091344
C21 H49 1.094074
C21 C22 1.508404
C22 C23 1.399492
C22 C24 1.393343
C23 C25 1.394781
C23 C26 1.482626
C24 H50 1.082900
C24 C27 1.385145
C25 H51 1.083331
C25 C28 1.384456
C26 C30 1.345581
C26 C29 1.467330
C27 H52 1.082507
C27 C28 1.387953
C28 H53 1.082436
C30 H54 1.087774
C31 H56 1.087276
C31 H57 1.090599
C31 H55 1.090727
C32 H60 1.091418
C32 H58 1.086957
C32 H59 1.091202

Solvation input

CPCM Dielectric -0.04438617Eh

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 -1459.13733557 Eh
Nuclear Repulsion 3138.37377887 Eh
Electronic Energy -4597.51111443 Eh
One Electron Energy -8227.13388359 Eh
Two Electron Energy 3629.62276916 Eh
Potential Energy -2911.96699946 Eh
Kinetic Energy 1452.82966390 Eh
Virial Ratio 2.00434165
Dispersion correction -0.030700037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.00119 -26.07966 -3.07846
y -1.22918 1.02672 -0.20246
z 21.96484 -20.28528 1.67956
μ [Debye] 8.92849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13733557 Eh
Final Single Point Energy -1459.16803561
CPCM Dielectric -0.04438617 Eh
Nuclear Repulsion 3138.37377887 Eh
Dispersion correction -0.030700037 Eh

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