GENERAL INFO

Title: Acequinocyl_CONF227_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345110
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 C27 1.356219
O1 C17 1.367613
O2 C18 1.214722
O3 C22 1.213848
O4 C27 1.200786
C5 H29 1.094669
C5 H30 1.093625
C5 C6 1.526502
C5 C7 1.527773
C6 H31 1.094813
C6 H32 1.095058
C6 C8 1.525077
C7 H34 1.094576
C7 C9 1.526511
C7 H33 1.093526
C8 C10 1.525749
C8 H36 1.095180
C8 H35 1.094137
C9 H38 1.094220
C9 H37 1.094763
C9 C11 1.522402
C10 H39 1.094850
C10 C12 1.525716
C10 H40 1.094782
C11 H41 1.093629
C11 C13 1.533872
C11 H42 1.091544
C12 H43 1.094833
C12 H44 1.094784
C12 C14 1.523783
C13 H46 1.091929
C13 C15 1.495244
C13 H45 1.089567
C14 C16 1.523543
C14 H47 1.095549
C14 H48 1.096183
C15 C18 1.487575
C15 C17 1.338814
C16 H49 1.094651
C16 H50 1.094378
C16 C21 1.520089
C17 C22 1.481287
C18 C19 1.481319
C19 C23 1.389167
C19 C20 1.396106
C20 C24 1.388987
C20 C22 1.472447
C21 H52 1.091017
C21 H51 1.090936
C21 H53 1.091978
C23 C25 1.386561
C23 H54 1.081443
C24 C26 1.386082
C24 H55 1.081523
C25 H56 1.081527
C25 C26 1.388271
C26 H57 1.081370
C27 C28 1.488047
C28 H60 1.091131
C28 H59 1.089527
C28 H58 1.085756

Solvation input

CPCM Dielectric -0.03315357Eh

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 -1234.88330540 Eh
Nuclear Repulsion 2821.08052196 Eh
Electronic Energy -4055.96382736 Eh
One Electron Energy -7288.81243215 Eh
Two Electron Energy 3232.84860479 Eh
Potential Energy -2464.18349341 Eh
Kinetic Energy 1229.30018801 Eh
Virial Ratio 2.00454170
Dispersion correction -0.036009704 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.30401 9.63661 0.33260
y -10.36610 10.62030 0.25420
z 35.09294 -35.33266 -0.23971
μ [Debye] 1.22614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8833054 Eh
Final Single Point Energy -1234.91931511
CPCM Dielectric -0.03315357 Eh
Nuclear Repulsion 2821.08052196 Eh
Dispersion correction -0.036009704 Eh

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