GENERAL INFO

Title: coumoxystrobin_CONF180_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422809
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 1.353755
O1 C14 1.356270
O2 C21 1.415587
O2 C18 1.343932
O3 C14 1.213059
O4 C29 1.329385
O4 C31 1.425935
O5 C30 1.323434
O5 C32 1.426256
O6 C29 1.216427
C7 H34 1.089974
C7 C8 1.501161
C7 H33 1.091476
C7 C9 1.530378
C8 C14 1.449981
C8 C10 1.360509
C9 H36 1.094905
C9 H35 1.093496
C9 C12 1.524684
C10 C15 1.493067
C10 C11 1.444675
C11 C16 1.403409
C11 C13 1.388912
C12 H37 1.092963
C12 H38 1.094297
C12 C20 1.521945
C13 C17 1.387607
C15 H41 1.085256
C15 H39 1.091185
C15 H40 1.091758
C16 H42 1.081074
C16 C19 1.372825
C17 H43 1.081179
C17 C18 1.385531
C18 C19 1.402466
C19 H44 1.082146
C20 H46 1.092026
C20 H47 1.090769
C20 H45 1.090694
C21 H48 1.091086
C21 C22 1.510814
C21 H49 1.094828
C22 C24 1.393155
C22 C23 1.401217
C23 C26 1.481600
C23 C25 1.396373
C24 C27 1.384725
C24 H50 1.083955
C25 H51 1.082879
C25 C28 1.385202
C26 C30 1.347019
C26 C29 1.462188
C27 H52 1.082001
C27 C28 1.386961
C28 H53 1.081973
C30 H54 1.087018
C31 H56 1.086288
C31 H57 1.089916
C31 H55 1.089900
C32 H59 1.090897
C32 H58 1.090884
C32 H60 1.086754

Solvation input

CPCM Dielectric -0.05616267Eh

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 -1459.12431963 Eh
Nuclear Repulsion 3358.00375168 Eh
Electronic Energy -4817.12807131 Eh
One Electron Energy -8667.27050056 Eh
Two Electron Energy 3850.14242925 Eh
Potential Energy -2911.96658387 Eh
Kinetic Energy 1452.84226423 Eh
Virial Ratio 2.00432398
Dispersion correction -0.036695648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.32996 -30.53870 -0.20873
y -14.69661 13.99153 -0.70509
z 5.44118 -3.59848 1.84270
μ [Debye] 5.04292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12431963 Eh
Final Single Point Energy -1459.16101528
CPCM Dielectric -0.05616267 Eh
Nuclear Repulsion 3358.00375168 Eh
Dispersion correction -0.036695648 Eh

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