GENERAL INFO

Title: Acequinocyl_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345046
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 1.356678
O1 C17 1.363142
O2 C18 1.214767
O3 C22 1.214333
O4 C27 1.199639
C5 C7 1.530289
C5 H30 1.094368
C5 C6 1.527979
C5 H29 1.094506
C6 H31 1.092793
C6 C8 1.524070
C6 H32 1.094555
C7 C9 1.524120
C7 H34 1.094696
C7 H33 1.091791
C8 H36 1.094691
C8 C10 1.525145
C8 H35 1.091550
C9 H38 1.094696
C9 H37 1.094833
C9 C11 1.524077
C10 C12 1.525720
C10 H40 1.095191
C10 H39 1.094748
C11 H42 1.089903
C11 H41 1.093236
C11 C13 1.538033
C12 H44 1.094125
C12 H43 1.096686
C12 C14 1.521674
C13 H46 1.092882
C13 H45 1.088752
C13 C15 1.498398
C14 H47 1.096207
C14 H48 1.095785
C14 C16 1.522792
C15 C18 1.487434
C15 C17 1.339826
C16 H50 1.094389
C16 H49 1.094554
C16 C21 1.520285
C17 C22 1.483774
C18 C19 1.482533
C19 C20 1.395705
C19 C23 1.389201
C20 C24 1.389096
C20 C22 1.471127
C21 H53 1.091902
C21 H52 1.090937
C21 H51 1.091836
C23 H54 1.081318
C23 C25 1.386995
C24 C26 1.386163
C24 H55 1.081482
C25 H56 1.081531
C25 C26 1.388082
C26 H57 1.081304
C27 C28 1.487366
C28 H60 1.089380
C28 H58 1.085808
C28 H59 1.091692

Solvation input

CPCM Dielectric -0.03273945Eh

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 -1234.88239190 Eh
Nuclear Repulsion 2857.35530745 Eh
Electronic Energy -4092.23769935 Eh
One Electron Energy -7360.53096363 Eh
Two Electron Energy 3268.29326428 Eh
Potential Energy -2464.19405321 Eh
Kinetic Energy 1229.31166131 Eh
Virial Ratio 2.00453159
Dispersion correction -0.038821113 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.06996 10.73726 -0.33270
y -2.94372 3.07850 0.13478
z 32.79829 -31.99596 0.80233
μ [Debye] 2.23418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8823919 Eh
Final Single Point Energy -1234.92121302
CPCM Dielectric -0.03273945 Eh
Nuclear Repulsion 2857.35530745 Eh
Dispersion correction -0.038821113 Eh

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