GENERAL INFO

Title: coumoxystrobin_CONF307_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422768
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 C14 1.355737
O1 C13 1.354989
O2 C18 1.345370
O2 C21 1.416650
O3 C14 1.212552
O4 C29 1.329328
O4 C31 1.426713
O5 C30 1.323497
O5 C32 1.426288
O6 C29 1.216270
C7 C8 1.501581
C7 H33 1.089698
C7 H34 1.091757
C7 C9 1.530677
C8 C10 1.359675
C8 C14 1.451566
C9 C12 1.524690
C9 H35 1.094650
C9 H36 1.093081
C10 C11 1.445646
C10 C15 1.494000
C11 C16 1.397995
C11 C13 1.393559
C12 C20 1.522524
C12 H38 1.092891
C12 H37 1.094164
C13 C17 1.380972
C15 H41 1.085453
C15 H39 1.091458
C15 H40 1.091447
C16 H42 1.081163
C16 C19 1.379518
C17 C18 1.389073
C17 H43 1.083193
C18 C19 1.398234
C19 H44 1.080372
C20 H45 1.090747
C20 H46 1.092157
C20 H47 1.090894
C21 H49 1.094346
C21 H48 1.091111
C21 C22 1.510126
C22 C24 1.393057
C22 C23 1.401478
C23 C26 1.480820
C23 C25 1.396078
C24 H50 1.083959
C24 C27 1.385196
C25 H51 1.082758
C25 C28 1.384656
C26 C29 1.461526
C26 C30 1.346343
C27 H52 1.081997
C27 C28 1.387012
C28 H53 1.081865
C30 H54 1.086957
C31 H55 1.090270
C31 H56 1.086945
C31 H57 1.090061
C32 H60 1.090925
C32 H59 1.090867
C32 H58 1.086305

Solvation input

CPCM Dielectric -0.05631384Eh

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 -1459.12439340 Eh
Nuclear Repulsion 3345.43794598 Eh
Electronic Energy -4804.56233938 Eh
One Electron Energy -8641.97002080 Eh
Two Electron Energy 3837.40768143 Eh
Potential Energy -2911.96486233 Eh
Kinetic Energy 1452.84046894 Eh
Virial Ratio 2.00432527
Dispersion correction -0.036585053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.77802 -30.21731 -0.43929
y 0.20838 2.68725 2.89563
z -17.50277 14.43475 -3.06802
μ [Debye] 10.78106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1243934 Eh
Final Single Point Energy -1459.16097845
CPCM Dielectric -0.05631384 Eh
Nuclear Repulsion 3345.43794598 Eh
Dispersion correction -0.036585053 Eh

Report data Creative Commons License
This HTML file Creative Commons License