GENERAL INFO

Title: coumoxystrobin_CONF306_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422769
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 1.355867
O1 C13 1.355125
O2 C18 1.345583
O2 C21 1.416955
O3 C14 1.212449
O4 C29 1.329433
O4 C31 1.426223
O5 C30 1.323817
O5 C32 1.426253
O6 C29 1.216253
C7 C8 1.501442
C7 H33 1.089865
C7 H34 1.091349
C7 C9 1.530728
C8 C10 1.359645
C8 C14 1.451798
C9 H36 1.093463
C9 C12 1.524698
C9 H35 1.094932
C10 C11 1.445869
C10 C15 1.493841
C11 C16 1.397939
C11 C13 1.393746
C12 C20 1.522378
C12 H38 1.092939
C12 H37 1.094180
C13 C17 1.381211
C15 H40 1.085374
C15 H41 1.091288
C15 H39 1.091385
C16 H42 1.081239
C16 C19 1.379413
C17 C18 1.389219
C17 H43 1.083063
C18 C19 1.398449
C19 H44 1.080354
C20 H47 1.090786
C20 H45 1.092063
C20 H46 1.090746
C21 H49 1.094347
C21 H48 1.091026
C21 C22 1.510056
C22 C24 1.392860
C22 C23 1.401539
C23 C26 1.480861
C23 C25 1.396126
C24 H50 1.083881
C24 C27 1.385245
C25 H51 1.082813
C25 C28 1.384905
C26 C30 1.346413
C26 C29 1.461869
C27 H52 1.081969
C27 C28 1.386935
C28 H53 1.081981
C30 H54 1.086905
C31 H55 1.090036
C31 H56 1.086343
C31 H57 1.089893
C32 H58 1.090971
C32 H59 1.086570
C32 H60 1.091017

Solvation input

CPCM Dielectric -0.05624819Eh

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 -1459.12438418 Eh
Nuclear Repulsion 3345.02747133 Eh
Electronic Energy -4804.15185551 Eh
One Electron Energy -8641.15118492 Eh
Two Electron Energy 3836.99932941 Eh
Potential Energy -2911.96220613 Eh
Kinetic Energy 1452.83782195 Eh
Virial Ratio 2.00432709
Dispersion correction -0.036575209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.67102 -30.12933 -0.45831
y 0.10853 2.75685 2.86538
z -17.64615 14.56785 -3.07830
μ [Debye] 10.75286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12438418 Eh
Final Single Point Energy -1459.16095939
CPCM Dielectric -0.05624819 Eh
Nuclear Repulsion 3345.02747133 Eh
Dispersion correction -0.036575209 Eh

Report data Creative Commons License
This HTML file Creative Commons License