GENERAL INFO

Title: Acequinocyl_CONF143_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345143
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 1.366211
O1 C27 1.357301
O2 C18 1.214849
O3 C22 1.213670
O4 C27 1.200580
C5 H29 1.094426
C5 H30 1.093630
C5 C6 1.527773
C5 C7 1.530279
C6 H31 1.094919
C6 H32 1.095072
C6 C8 1.524451
C7 C9 1.525113
C7 H33 1.093481
C7 H34 1.094467
C8 H36 1.095063
C8 H35 1.094634
C8 C10 1.526012
C9 H37 1.094563
C9 H38 1.091944
C9 C11 1.520281
C10 H39 1.094044
C10 H40 1.095132
C10 C12 1.527430
C11 H41 1.093013
C11 C13 1.535131
C11 H42 1.091610
C12 H44 1.092863
C12 C14 1.526621
C12 H43 1.096253
C13 H46 1.091569
C13 C15 1.496881
C13 H45 1.089658
C14 H47 1.096039
C14 H48 1.093416
C14 C16 1.523755
C15 C18 1.487793
C15 C17 1.339823
C16 H50 1.095766
C16 C21 1.521036
C16 H49 1.093910
C17 C22 1.483119
C18 C19 1.480806
C19 C23 1.388673
C19 C20 1.396183
C20 C22 1.472319
C20 C24 1.388514
C21 H52 1.091878
C21 H53 1.092126
C21 H51 1.090792
C23 C25 1.386985
C23 H54 1.081449
C24 C26 1.386471
C24 H55 1.081656
C25 H56 1.081549
C25 C26 1.387925
C26 H57 1.081423
C27 C28 1.488125
C28 H60 1.088972
C28 H58 1.091917
C28 H59 1.085887

Solvation input

CPCM Dielectric -0.03255555Eh

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 -1234.88139984 Eh
Nuclear Repulsion 2854.56181186 Eh
Electronic Energy -4089.44321171 Eh
One Electron Energy -7355.86593744 Eh
Two Electron Energy 3266.42272573 Eh
Potential Energy -2464.18057393 Eh
Kinetic Energy 1229.29917409 Eh
Virial Ratio 2.00454098
Dispersion correction -0.037894583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.28698 11.61025 0.32328
y -10.44875 10.72905 0.28029
z 29.28767 -29.77101 -0.48334
μ [Debye] 1.64077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88139984 Eh
Final Single Point Energy -1234.91929443
CPCM Dielectric -0.03255555 Eh
Nuclear Repulsion 2854.56181186 Eh
Dispersion correction -0.037894583 Eh

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