GENERAL INFO

Title: Acequinocyl_CONF337_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345082
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 1.365472
O1 C27 1.358786
O2 C18 1.214965
O3 C22 1.214932
O4 C27 1.200749
C5 H30 1.095072
C5 H29 1.094722
C5 C7 1.523971
C5 C6 1.525948
C6 C8 1.524762
C6 H32 1.094521
C6 H31 1.095887
C7 C9 1.528630
C7 H34 1.090426
C7 H33 1.095054
C8 C10 1.523799
C8 H36 1.096431
C8 H35 1.094466
C9 H38 1.094634
C9 C11 1.527373
C9 H37 1.094581
C10 H40 1.094686
C10 C12 1.526074
C10 H39 1.094717
C11 H41 1.091171
C11 H42 1.092313
C11 C13 1.535669
C12 H44 1.095179
C12 H43 1.094604
C12 C14 1.525964
C13 H46 1.089980
C13 C15 1.495349
C13 H45 1.092394
C14 H47 1.093227
C14 H48 1.094964
C14 C16 1.523649
C15 C17 1.337916
C15 C18 1.486718
C16 H49 1.093723
C16 C21 1.521599
C16 H50 1.094607
C17 C22 1.480564
C18 C19 1.481738
C19 C23 1.388659
C19 C20 1.395919
C20 C22 1.471100
C20 C24 1.388612
C21 H51 1.090872
C21 H52 1.092317
C21 H53 1.091793
C23 H54 1.081503
C23 C25 1.386977
C24 H55 1.081474
C24 C26 1.386207
C25 H56 1.081492
C25 C26 1.387940
C26 H57 1.081400
C27 C28 1.487250
C28 H60 1.085962
C28 H58 1.089370
C28 H59 1.091571

Solvation input

CPCM Dielectric -0.03344290Eh

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 -1234.88059872 Eh
Nuclear Repulsion 2835.96678332 Eh
Electronic Energy -4070.84738204 Eh
One Electron Energy -7317.85931113 Eh
Two Electron Energy 3247.01192909 Eh
Potential Energy -2464.18840533 Eh
Kinetic Energy 1229.30780661 Eh
Virial Ratio 2.00453328
Dispersion correction -0.037049806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.11259 19.57260 -0.53999
y 3.68798 -3.15806 0.52993
z -30.50028 29.54943 -0.95085
μ [Debye] 3.08860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88059872 Eh
Final Single Point Energy -1234.91764853
CPCM Dielectric -0.0334429 Eh
Nuclear Repulsion 2835.96678332 Eh
Dispersion correction -0.037049806 Eh

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