GENERAL INFO

Title: Acequinocyl_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345035
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C17 1.365636
O1 C27 1.357297
O2 C18 1.214861
O3 C22 1.213667
O4 C27 1.200397
C5 H29 1.094552
C5 H30 1.095885
C5 C7 1.529462
C5 C6 1.524218
C6 C8 1.523286
C6 H31 1.095885
C6 H32 1.093487
C7 H33 1.094369
C7 C9 1.528165
C7 H34 1.094695
C8 H35 1.094413
C8 C10 1.524975
C8 H36 1.096181
C9 H38 1.092221
C9 H37 1.092694
C9 C11 1.532319
C10 H40 1.095874
C10 H39 1.095618
C10 C12 1.525308
C11 H42 1.090752
C11 H41 1.091831
C11 C13 1.535895
C12 H44 1.095129
C12 H43 1.094951
C12 C14 1.524059
C13 C15 1.496595
C13 H46 1.092359
C13 H45 1.089522
C14 H47 1.095754
C14 C16 1.523406
C14 H48 1.094493
C15 C17 1.340358
C15 C18 1.489001
C16 H50 1.094344
C16 C21 1.521045
C16 H49 1.094364
C17 C22 1.484474
C18 C19 1.480140
C19 C23 1.389026
C19 C20 1.395726
C20 C24 1.389013
C20 C22 1.472916
C21 H53 1.090883
C21 H52 1.091672
C21 H51 1.091669
C23 H54 1.081314
C23 C25 1.386686
C24 C26 1.386470
C24 H55 1.081371
C25 H56 1.081560
C25 C26 1.388251
C26 H57 1.081392
C27 C28 1.487722
C28 H60 1.086167
C28 H58 1.088644
C28 H59 1.092148

Solvation input

CPCM Dielectric -0.03281198Eh

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 -1234.88116525 Eh
Nuclear Repulsion 2787.00664905 Eh
Electronic Energy -4021.88781430 Eh
One Electron Energy -7220.38654979 Eh
Two Electron Energy 3198.49873550 Eh
Potential Energy -2464.16501623 Eh
Kinetic Energy 1229.28385098 Eh
Virial Ratio 2.00455331
Dispersion correction -0.036052056 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.01094 24.18720 0.17625
y -3.05636 3.37180 0.31544
z 32.61321 -32.94311 -0.32989
μ [Debye] 1.24366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88116525 Eh
Final Single Point Energy -1234.91721731
CPCM Dielectric -0.03281198 Eh
Nuclear Repulsion 2787.00664905 Eh
Dispersion correction -0.036052056 Eh

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