GENERAL INFO

Title: coumoxystrobin_CONF135_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422830
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 1.355934
O1 C13 1.353830
O2 C21 1.413222
O2 C18 1.343179
O3 C14 1.213031
O4 C31 1.427109
O4 C29 1.328167
O5 C30 1.322317
O5 C32 1.426372
O6 C29 1.216470
C7 C8 1.501242
C7 H34 1.091195
C7 H33 1.090545
C7 C9 1.529808
C8 C14 1.450516
C8 C10 1.360034
C9 H35 1.094574
C9 C12 1.524254
C9 H36 1.093865
C10 C15 1.492999
C10 C11 1.444813
C11 C16 1.403027
C11 C13 1.388958
C12 C20 1.521756
C12 H38 1.092941
C12 H37 1.094346
C13 C17 1.387331
C15 H40 1.091672
C15 H41 1.091328
C15 H39 1.085319
C16 C19 1.372875
C16 H42 1.081146
C17 H43 1.081451
C17 C18 1.385589
C18 C19 1.402076
C19 H44 1.082220
C20 H45 1.091960
C20 H46 1.090754
C20 H47 1.090891
C21 C22 1.513091
C21 H48 1.095068
C21 H49 1.091076
C22 C23 1.400599
C22 C24 1.395881
C23 C25 1.398748
C23 C26 1.482133
C24 H50 1.083950
C24 C27 1.382923
C25 H51 1.083106
C25 C28 1.382825
C26 C30 1.344275
C26 C29 1.467292
C27 H52 1.082052
C27 C28 1.388046
C28 H53 1.081877
C30 H54 1.087153
C31 H55 1.090401
C31 H56 1.089390
C31 H57 1.086771
C32 H58 1.086392
C32 H60 1.090988
C32 H59 1.090431

Solvation input

CPCM Dielectric -0.05550517Eh

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 -1459.12250308 Eh
Nuclear Repulsion 3366.29875020 Eh
Electronic Energy -4825.42125328 Eh
One Electron Energy -8684.46844473 Eh
Two Electron Energy 3859.04719144 Eh
Potential Energy -2911.96999737 Eh
Kinetic Energy 1452.84749429 Eh
Virial Ratio 2.00431911
Dispersion correction -0.036840301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.13151 -29.41710 -1.28559
y -6.40923 4.20847 -2.20075
z 9.13774 -10.85823 -1.72049
μ [Debye] 7.81624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12250308 Eh
Final Single Point Energy -1459.15934338
CPCM Dielectric -0.05550517 Eh
Nuclear Repulsion 3366.2987502 Eh
Dispersion correction -0.036840301 Eh

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