GENERAL INFO

Title: Acequinocyl_CONF454_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345060
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 1.356524
O1 C17 1.368894
O2 C18 1.214730
O3 C22 1.214376
O4 C27 1.201031
C5 H30 1.094380
C5 H29 1.095801
C5 C7 1.523793
C5 C6 1.524036
C6 C8 1.524331
C6 H31 1.095711
C6 H32 1.095125
C7 C9 1.529329
C7 H33 1.092219
C7 H34 1.094650
C8 H35 1.094439
C8 C10 1.526841
C8 H36 1.095937
C9 H37 1.094363
C9 H38 1.094774
C9 C11 1.528301
C10 H39 1.095843
C10 H40 1.094472
C10 C12 1.524766
C11 H42 1.090685
C11 H41 1.092164
C11 C13 1.537280
C12 H44 1.094996
C12 C14 1.524024
C12 H43 1.094509
C13 C15 1.493904
C13 H46 1.093144
C13 H45 1.089239
C14 H47 1.094448
C14 C16 1.526733
C14 H48 1.095893
C15 C17 1.338720
C15 C18 1.487773
C16 H49 1.093225
C16 C21 1.522311
C16 H50 1.095098
C17 C22 1.480376
C18 C19 1.479468
C19 C20 1.396163
C19 C23 1.388625
C20 C22 1.473870
C20 C24 1.389203
C21 H53 1.090934
C21 H52 1.090874
C21 H51 1.091915
C23 H54 1.081422
C23 C25 1.386620
C24 C26 1.386452
C24 H55 1.081506
C25 H56 1.081527
C25 C26 1.388180
C26 H57 1.081630
C27 C28 1.487753
C28 H58 1.091480
C28 H60 1.089071
C28 H59 1.085924

Solvation input

CPCM Dielectric -0.03401967Eh

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 -1234.88020041 Eh
Nuclear Repulsion 2758.75361767 Eh
Electronic Energy -3993.63381808 Eh
One Electron Energy -7163.56598787 Eh
Two Electron Energy 3169.93216979 Eh
Potential Energy -2464.17439584 Eh
Kinetic Energy 1229.29419543 Eh
Virial Ratio 2.00454407
Dispersion correction -0.035679671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.23195 23.31553 0.08358
y 5.83308 -5.52135 0.31173
z 34.67752 -34.78605 -0.10853
μ [Debye] 0.86549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88020041 Eh
Final Single Point Energy -1234.91588008
CPCM Dielectric -0.03401967 Eh
Nuclear Repulsion 2758.75361767 Eh
Dispersion correction -0.035679671 Eh

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