GENERAL INFO

Title: Acequinocyl_CONF244_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345105
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 1.367651
O1 C27 1.357614
O2 C18 1.214792
O3 C22 1.214569
O4 C27 1.200392
C5 C6 1.528613
C5 H30 1.094058
C5 H29 1.095048
C5 C7 1.525936
C6 C8 1.525043
C6 H31 1.094758
C6 H32 1.093898
C7 C9 1.526999
C7 H34 1.091851
C7 H33 1.094184
C8 H36 1.094488
C8 C10 1.524407
C8 H35 1.093036
C9 C11 1.527366
C9 H37 1.094315
C9 H38 1.094488
C10 H40 1.095685
C10 C12 1.525085
C10 H39 1.095302
C11 H42 1.092380
C11 C13 1.536581
C11 H41 1.091467
C12 C14 1.523825
C12 H43 1.095644
C12 H44 1.095121
C13 C15 1.497769
C13 H46 1.089685
C13 H45 1.092639
C14 C16 1.525778
C14 H48 1.094659
C14 H47 1.096198
C15 C18 1.488535
C15 C17 1.338307
C16 H49 1.094384
C16 H50 1.093398
C16 C21 1.522151
C17 C22 1.478467
C18 C19 1.482278
C19 C23 1.389414
C19 C20 1.396865
C20 C24 1.388979
C20 C22 1.473736
C21 H52 1.092034
C21 H51 1.090743
C21 H53 1.090989
C23 C25 1.386483
C23 H54 1.081323
C24 H55 1.081483
C24 C26 1.386172
C25 C26 1.388105
C25 H56 1.081444
C26 H57 1.081529
C27 C28 1.487682
C28 H59 1.088918
C28 H60 1.085768
C28 H58 1.090761

Solvation input

CPCM Dielectric -0.03405690Eh

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 -1234.87929606 Eh
Nuclear Repulsion 2828.34927719 Eh
Electronic Energy -4063.22857325 Eh
One Electron Energy -7302.51506630 Eh
Two Electron Energy 3239.28649305 Eh
Potential Energy -2464.18461293 Eh
Kinetic Energy 1229.30531686 Eh
Virial Ratio 2.00453425
Dispersion correction -0.038218010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.45268 17.06800 -0.38468
y 3.82908 -3.90438 -0.07530
z 32.84997 -31.66779 1.18218
μ [Debye] 3.16573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87929606 Eh
Final Single Point Energy -1234.91751408
CPCM Dielectric -0.0340569 Eh
Nuclear Repulsion 2828.34927719 Eh
Dispersion correction -0.038218010 Eh

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