GENERAL INFO

Title: coumoxystrobin_CONF776_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422899
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 1.350807
O1 C14 1.355268
O2 C18 1.344280
O2 C21 1.417949
O3 C14 1.208861
O4 C31 1.425200
O4 C29 1.329048
O5 C32 1.424762
O5 C30 1.322119
O6 C29 1.212720
C7 C9 1.529461
C7 C8 1.501697
C7 H33 1.091251
C7 H34 1.091035
C8 C14 1.455043
C8 C10 1.358628
C9 H35 1.094380
C9 H36 1.095051
C9 C12 1.522720
C10 C15 1.493920
C10 C11 1.446786
C11 C13 1.394542
C11 C16 1.397432
C12 H38 1.094599
C12 H37 1.094236
C12 C20 1.520556
C13 C17 1.382094
C15 H40 1.091373
C15 H41 1.091368
C15 H39 1.085346
C16 C19 1.379324
C16 H42 1.081511
C17 C18 1.389968
C17 H43 1.082956
C18 C19 1.399376
C19 H44 1.079445
C20 H47 1.091705
C20 H45 1.091835
C20 H46 1.091043
C21 H48 1.094401
C21 H49 1.091533
C21 C22 1.508240
C22 C24 1.391967
C22 C23 1.399351
C23 C26 1.482723
C23 C25 1.393484
C24 C27 1.385937
C24 H50 1.082684
C25 H51 1.082985
C25 C28 1.385499
C26 C29 1.466766
C26 C30 1.345525
C27 H52 1.082367
C27 C28 1.386893
C28 H53 1.082193
C30 H54 1.087938
C31 H57 1.086676
C31 H56 1.090306
C31 H55 1.090224
C32 H59 1.091371
C32 H60 1.086958
C32 H58 1.091273

Solvation input

CPCM Dielectric -0.04473613Eh

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 -1459.13742098 Eh
Nuclear Repulsion 3134.77149795 Eh
Electronic Energy -4593.90891893 Eh
One Electron Energy -8219.82013982 Eh
Two Electron Energy 3625.91122089 Eh
Potential Energy -2911.97735045 Eh
Kinetic Energy 1452.83992947 Eh
Virial Ratio 2.00433461
Dispersion correction -0.030599810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.97736 -29.55886 -1.58151
y -14.68170 11.47674 -3.20495
z -14.18617 12.71917 -1.46700
μ [Debye] 9.81969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13742098 Eh
Final Single Point Energy -1459.16802079
CPCM Dielectric -0.04473613 Eh
Nuclear Repulsion 3134.77149795 Eh
Dispersion correction -0.030599810 Eh

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