GENERAL INFO

Title: Acequinocyl_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345141
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 1.366843
O1 C27 1.358239
O2 C18 1.214749
O3 C22 1.213550
O4 C27 1.200229
C5 H29 1.095561
C5 C7 1.529382
C5 H30 1.094554
C5 C6 1.525246
C6 C8 1.523681
C6 H32 1.095885
C6 H31 1.094846
C7 C9 1.527697
C7 H34 1.094324
C7 H33 1.094727
C8 H36 1.095933
C8 H35 1.095021
C8 C10 1.524694
C9 H37 1.091513
C9 H38 1.093048
C9 C11 1.529061
C10 H39 1.094642
C10 H40 1.096266
C10 C12 1.525926
C11 H41 1.090816
C11 C13 1.534935
C11 H42 1.092146
C12 H43 1.094674
C12 H44 1.095696
C12 C14 1.522622
C13 H45 1.092232
C13 C15 1.496415
C13 H46 1.089614
C14 C16 1.522680
C14 H48 1.094931
C14 H47 1.094448
C15 C17 1.340072
C15 C18 1.488950
C16 C21 1.521710
C16 H49 1.094426
C16 H50 1.094405
C17 C22 1.483900
C18 C19 1.480600
C19 C20 1.395784
C19 C23 1.389548
C20 C22 1.473198
C20 C24 1.389526
C21 H53 1.090924
C21 H51 1.092013
C21 H52 1.091858
C23 C25 1.386140
C23 H54 1.081328
C24 H55 1.081507
C24 C26 1.385742
C25 C26 1.388331
C25 H56 1.081624
C26 H57 1.081562
C27 C28 1.487595
C28 H58 1.091505
C28 H59 1.089688
C28 H60 1.085893

Solvation input

CPCM Dielectric -0.03295439Eh

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 -1234.88139964 Eh
Nuclear Repulsion 2792.80390249 Eh
Electronic Energy -4027.68530213 Eh
One Electron Energy -7231.94954541 Eh
Two Electron Energy 3204.26424327 Eh
Potential Energy -2464.17301152 Eh
Kinetic Energy 1229.29161188 Eh
Virial Ratio 2.00454716
Dispersion correction -0.035912604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.59735 25.72706 0.12971
y -23.07559 23.33834 0.26275
z 10.29233 -10.72457 -0.43223
μ [Debye] 1.32732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88139964 Eh
Final Single Point Energy -1234.91731224
CPCM Dielectric -0.03295439 Eh
Nuclear Repulsion 2792.80390249 Eh
Dispersion correction -0.035912604 Eh

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