GENERAL INFO

Title: coumoxystrobin_CONF341_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422964
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 1.349642
O1 C14 1.355022
O2 C18 1.340942
O2 C21 1.415234
O3 C14 1.209370
O4 C31 1.424486
O4 C29 1.330874
O5 C30 1.324555
O5 C32 1.422694
O6 C29 1.212532
C7 C8 1.502030
C7 H34 1.090061
C7 C9 1.530568
C7 H33 1.091469
C8 C10 1.359751
C8 C14 1.453836
C9 C12 1.525375
C9 H36 1.094685
C9 H35 1.094178
C10 C15 1.493520
C10 C11 1.446175
C11 C16 1.403441
C11 C13 1.389913
C12 H37 1.093412
C12 C20 1.521863
C12 H38 1.094696
C13 C17 1.387783
C15 H41 1.091557
C15 H40 1.091914
C15 H39 1.085485
C16 H42 1.081522
C16 C19 1.373553
C17 H43 1.081125
C17 C18 1.385754
C18 C19 1.402884
C19 H44 1.082366
C20 H46 1.090968
C20 H47 1.091157
C20 H45 1.092090
C21 C22 1.510243
C21 H48 1.095306
C21 H49 1.090963
C22 C24 1.392883
C22 C23 1.400514
C23 C25 1.395559
C23 C26 1.481272
C24 H50 1.084043
C24 C27 1.384517
C25 C28 1.384935
C25 H51 1.082930
C26 C30 1.346458
C26 C29 1.463080
C27 C28 1.386623
C27 H52 1.082268
C28 H53 1.082270
C30 H54 1.086456
C31 H57 1.090259
C31 H56 1.090225
C31 H55 1.087169
C32 H58 1.091680
C32 H59 1.091451
C32 H60 1.087172

Solvation input

CPCM Dielectric -0.04711232Eh

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 -1459.13443996 Eh
Nuclear Repulsion 3344.25468873 Eh
Electronic Energy -4803.38912870 Eh
One Electron Energy -8639.78893693 Eh
Two Electron Energy 3836.39980824 Eh
Potential Energy -2911.98634888 Eh
Kinetic Energy 1452.85190891 Eh
Virial Ratio 2.00432427
Dispersion correction -0.035730555 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.95179 -32.06089 0.89090
y 6.85852 -3.45326 3.40526
z -14.31489 13.08650 -1.22839
μ [Debye] 9.47598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13443996 Eh
Final Single Point Energy -1459.17017052
CPCM Dielectric -0.04711232 Eh
Nuclear Repulsion 3344.25468873 Eh
Dispersion correction -0.035730555 Eh

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