GENERAL INFO

Title: coumoxystrobin_CONF260_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422783
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 1.355936
O1 C13 1.355085
O2 C18 1.345277
O2 C21 1.417651
O3 C14 1.212298
O4 C29 1.330431
O4 C31 1.426426
O5 C30 1.325255
O5 C32 1.426095
O6 C29 1.215540
C7 C9 1.529111
C7 C8 1.500890
C7 H34 1.090694
C7 H33 1.091206
C8 C14 1.451911
C8 C10 1.359186
C9 H36 1.094813
C9 H35 1.094420
C9 C12 1.521364
C10 C11 1.445235
C10 C15 1.493140
C11 C13 1.393717
C11 C16 1.397470
C12 H37 1.093940
C12 H38 1.094066
C12 C20 1.520710
C13 C17 1.381482
C15 H40 1.091245
C15 H41 1.085085
C15 H39 1.091255
C16 H42 1.081132
C16 C19 1.378512
C17 H43 1.083024
C17 C18 1.389423
C18 C19 1.398274
C19 H44 1.080091
C20 H46 1.091669
C20 H47 1.090558
C20 H45 1.091643
C21 H49 1.094366
C21 H48 1.090486
C21 C22 1.510352
C22 C23 1.401592
C22 C24 1.392965
C23 C25 1.395755
C23 C26 1.480834
C24 H50 1.083808
C24 C27 1.385134
C25 H51 1.082663
C25 C28 1.385108
C26 C29 1.461017
C26 C30 1.347136
C27 C28 1.386904
C27 H52 1.082043
C28 H53 1.081917
C30 H54 1.086074
C31 H56 1.086238
C31 H57 1.089941
C31 H55 1.089715
C32 H58 1.086541
C32 H59 1.090987
C32 H60 1.091079

Solvation input

CPCM Dielectric -0.05598691Eh

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 -1459.12505009 Eh
Nuclear Repulsion 3327.02092335 Eh
Electronic Energy -4786.14597344 Eh
One Electron Energy -8605.19933521 Eh
Two Electron Energy 3819.05336178 Eh
Potential Energy -2911.97779495 Eh
Kinetic Energy 1452.85274486 Eh
Virial Ratio 2.00431723
Dispersion correction -0.035594950 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.27390 -35.32771 0.94619
y 1.62359 -0.03645 1.58714
z -7.37619 5.19489 -2.18129
μ [Debye] 7.26631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12505009 Eh
Final Single Point Energy -1459.16064504
CPCM Dielectric -0.05598691 Eh
Nuclear Repulsion 3327.02092335 Eh
Dispersion correction -0.035594950 Eh

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