GENERAL INFO

Title: coumoxystrobin_CONF385_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422952
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 1.350811
O1 C14 1.355116
O2 C18 1.341651
O2 C21 1.415026
O3 C14 1.208725
O4 C31 1.424929
O4 C29 1.328819
O5 C30 1.322652
O5 C32 1.423528
O6 C29 1.213495
C7 H33 1.091679
C7 C9 1.529807
C7 H34 1.090170
C7 C8 1.501666
C8 C10 1.358539
C8 C14 1.455000
C9 H35 1.093652
C9 H36 1.095176
C9 C12 1.525060
C10 C15 1.493805
C10 C11 1.446095
C11 C13 1.394220
C11 C16 1.397613
C12 H37 1.093324
C12 H38 1.094477
C12 C20 1.522401
C13 C17 1.381470
C15 H40 1.085766
C15 H39 1.091978
C15 H41 1.091466
C16 H42 1.081487
C16 C19 1.379012
C17 H43 1.083170
C17 C18 1.389503
C18 C19 1.398952
C19 H44 1.080311
C20 H45 1.091069
C20 H46 1.091171
C20 H47 1.092553
C21 C22 1.510660
C21 H48 1.095090
C21 H49 1.091156
C22 C24 1.394322
C22 C23 1.400377
C23 C26 1.482092
C23 C25 1.396629
C24 C27 1.384295
C24 H50 1.084242
C25 C28 1.383919
C25 H51 1.083276
C26 C29 1.468371
C26 C30 1.343640
C27 H52 1.082396
C27 C28 1.387226
C28 H53 1.082294
C30 H54 1.087535
C31 H55 1.091103
C31 H56 1.090217
C31 H57 1.086925
C32 H59 1.087123
C32 H58 1.091561
C32 H60 1.091234

Solvation input

CPCM Dielectric -0.04667282Eh

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 -1459.13383585 Eh
Nuclear Repulsion 3333.12471218 Eh
Electronic Energy -4792.25854803 Eh
One Electron Energy -8617.87065535 Eh
Two Electron Energy 3825.61210732 Eh
Potential Energy -2911.98710713 Eh
Kinetic Energy 1452.85327129 Eh
Virial Ratio 2.00432292
Dispersion correction -0.035927417 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.98658 -25.16574 -2.17916
y 7.50966 -4.26153 3.24812
z 19.02194 -18.64087 0.38107
μ [Debye] 9.98906

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13383585 Eh
Final Single Point Energy -1459.16976326
CPCM Dielectric -0.04667282 Eh
Nuclear Repulsion 3333.12471218 Eh
Dispersion correction -0.035927417 Eh

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