GENERAL INFO

Title: coumoxystrobin_CONF340_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422747
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 1.353919
O1 C14 1.356684
O2 C21 1.415748
O2 C18 1.343654
O3 C14 1.213319
O4 C29 1.330033
O4 C31 1.426747
O5 C30 1.324492
O5 C32 1.425795
O6 C29 1.215964
C7 H34 1.091573
C7 H33 1.090070
C7 C8 1.501637
C7 C9 1.530736
C8 C14 1.450209
C8 C10 1.360676
C9 H36 1.093629
C9 C12 1.524896
C9 H35 1.094730
C10 C15 1.492915
C10 C11 1.444330
C11 C16 1.403460
C11 C13 1.389089
C12 H38 1.093065
C12 C20 1.521666
C12 H37 1.094376
C13 C17 1.387852
C15 H40 1.085229
C15 H41 1.091163
C15 H39 1.092078
C16 H42 1.081082
C16 C19 1.372676
C17 C18 1.385473
C17 H43 1.081177
C18 C19 1.402681
C19 H44 1.082076
C20 H45 1.091909
C20 H47 1.090777
C20 H46 1.090732
C21 H48 1.091117
C21 H49 1.095082
C21 C22 1.510615
C22 C24 1.393229
C22 C23 1.401010
C23 C26 1.481452
C23 C25 1.396223
C24 H50 1.084067
C24 C27 1.384609
C25 C28 1.384915
C25 H51 1.082993
C26 C30 1.347783
C26 C29 1.460411
C27 H52 1.081995
C27 C28 1.387461
C28 H53 1.082182
C30 H54 1.086054
C31 H55 1.090683
C31 H57 1.086878
C31 H56 1.090780
C32 H60 1.091130
C32 H58 1.086950
C32 H59 1.091247

Solvation input

CPCM Dielectric -0.05960047Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12378567 Eh
Nuclear Repulsion 3365.19012781 Eh
Electronic Energy -4824.31391347 Eh
One Electron Energy -8681.69415939 Eh
Two Electron Energy 3857.38024592 Eh
Potential Energy -2911.95589218 Eh
Kinetic Energy 1452.83210651 Eh
Virial Ratio 2.00433063
Dispersion correction -0.036614441 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.49209 -30.63089 0.86120
y -17.17578 15.69180 -1.48398
z 7.45455 -3.85973 3.59482
μ [Debye] 10.12472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12378567 Eh
Final Single Point Energy -1459.16040011
CPCM Dielectric -0.05960047 Eh
Nuclear Repulsion 3365.19012781 Eh
Dispersion correction -0.036614441 Eh

Report data Creative Commons License
This HTML file Creative Commons License