GENERAL INFO

Title: coumoxystrobin_CONF301_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422771
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 1.356505
O1 C13 1.353897
O2 C18 1.344010
O2 C21 1.416716
O3 C14 1.213146
O4 C29 1.329952
O4 C31 1.426245
O5 C30 1.325422
O5 C32 1.426228
O6 C29 1.216014
C7 C9 1.529107
C7 H34 1.090902
C7 H33 1.090799
C7 C8 1.501372
C8 C10 1.360417
C8 C14 1.450254
C9 H36 1.094160
C9 C12 1.522139
C9 H35 1.094610
C10 C11 1.444923
C10 C15 1.492924
C11 C16 1.403412
C11 C13 1.389337
C12 H37 1.094234
C12 C20 1.520400
C12 H38 1.093927
C13 C17 1.387706
C15 H39 1.091163
C15 H41 1.091668
C15 H40 1.085061
C16 H42 1.081042
C16 C19 1.372964
C17 H43 1.081347
C17 C18 1.385757
C18 C19 1.402638
C19 H44 1.082032
C20 H47 1.091474
C20 H46 1.090641
C20 H45 1.091515
C21 H49 1.090675
C21 C22 1.510336
C21 H48 1.094536
C22 C24 1.393116
C22 C23 1.400556
C23 C25 1.395394
C23 C26 1.481230
C24 H50 1.083773
C24 C27 1.384790
C25 H51 1.082713
C25 C28 1.385031
C26 C29 1.460056
C26 C30 1.347271
C27 C28 1.386778
C27 H52 1.081887
C28 H53 1.081720
C30 H54 1.086069
C31 H56 1.086124
C31 H57 1.089366
C31 H55 1.089367
C32 H58 1.090730
C32 H59 1.090904
C32 H60 1.086434

Solvation input

CPCM Dielectric -0.05943445Eh

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 -1459.12569600 Eh
Nuclear Repulsion 3341.78156439 Eh
Electronic Energy -4800.90726038 Eh
One Electron Energy -8634.87183137 Eh
Two Electron Energy 3833.96457099 Eh
Potential Energy -2911.97260390 Eh
Kinetic Energy 1452.84690790 Eh
Virial Ratio 2.00432171
Dispersion correction -0.035588632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.34845 -31.31080 1.03765
y 4.49677 -1.17681 3.31995
z -18.85774 16.81002 -2.04771
μ [Debye] 10.25953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.125696 Eh
Final Single Point Energy -1459.16128463
CPCM Dielectric -0.05943445 Eh
Nuclear Repulsion 3341.78156439 Eh
Dispersion correction -0.035588632 Eh

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