GENERAL INFO

Title: Acequinocyl_CONF205_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345118
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 1.366202
O1 C27 1.357403
O2 C18 1.214840
O3 C22 1.214326
O4 C27 1.200175
C5 C7 1.528146
C5 H30 1.095904
C5 C6 1.523937
C5 H29 1.094469
C6 H31 1.095820
C6 C8 1.522862
C6 H32 1.094621
C7 H33 1.094362
C7 C9 1.527880
C7 H34 1.094488
C8 H35 1.094603
C8 H36 1.096150
C8 C10 1.524283
C9 H38 1.091978
C9 H37 1.092269
C9 C11 1.535538
C10 H40 1.095696
C10 H39 1.094986
C10 C12 1.524861
C11 C13 1.534330
C11 H42 1.091492
C11 H41 1.091686
C12 H43 1.094899
C12 C14 1.523567
C12 H44 1.095509
C13 C15 1.499116
C13 H45 1.089422
C13 H46 1.091979
C14 C16 1.522965
C14 H48 1.094464
C14 H47 1.095953
C15 C18 1.487597
C15 C17 1.338594
C16 H50 1.094512
C16 C21 1.520704
C16 H49 1.094301
C17 C22 1.479593
C18 C19 1.482857
C19 C23 1.389069
C19 C20 1.396731
C20 C24 1.388724
C20 C22 1.471993
C21 H51 1.091741
C21 H52 1.091712
C21 H53 1.090908
C23 H54 1.081291
C23 C25 1.387071
C24 C26 1.386159
C24 H55 1.081475
C25 H56 1.081559
C25 C26 1.387844
C26 H57 1.081500
C27 C28 1.487607
C28 H58 1.085811
C28 H60 1.091371
C28 H59 1.089320

Solvation input

CPCM Dielectric -0.03381874Eh

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 -1234.88106121 Eh
Nuclear Repulsion 2779.18076109 Eh
Electronic Energy -4014.06182230 Eh
One Electron Energy -7204.13848568 Eh
Two Electron Energy 3190.07666337 Eh
Potential Energy -2464.18297518 Eh
Kinetic Energy 1229.30191397 Eh
Virial Ratio 2.00453847
Dispersion correction -0.035802578 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.92802 27.49735 -0.43067
y -3.52865 3.54793 0.01927
z -30.97137 30.07289 -0.89848
μ [Debye] 2.53303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88106121 Eh
Final Single Point Energy -1234.91686379
CPCM Dielectric -0.03381874 Eh
Nuclear Repulsion 2779.18076109 Eh
Dispersion correction -0.035802578 Eh

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