GENERAL INFO

Title: Acequinocyl_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345107
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 1.356889
O1 C17 1.365975
O2 C18 1.214866
O3 C22 1.213810
O4 C27 1.200490
C5 C6 1.525407
C5 H30 1.095051
C5 H29 1.092525
C5 C7 1.522493
C6 C8 1.525546
C6 H31 1.095434
C6 H32 1.094897
C7 C9 1.528154
C7 H34 1.091207
C7 H33 1.095166
C8 H35 1.093460
C8 C10 1.524982
C8 H36 1.097005
C9 C11 1.528686
C9 H37 1.094420
C9 H38 1.094316
C10 H40 1.095991
C10 H39 1.094337
C10 C12 1.526252
C11 H42 1.092265
C11 C13 1.536387
C11 H41 1.092613
C12 H43 1.094734
C12 H44 1.096038
C12 C14 1.524446
C13 C15 1.496303
C13 H46 1.089814
C13 H45 1.090936
C14 C16 1.523233
C14 H47 1.095957
C14 H48 1.094669
C15 C18 1.487854
C15 C17 1.339666
C16 C21 1.521141
C16 H49 1.094289
C16 H50 1.094404
C17 C22 1.480309
C18 C19 1.481457
C19 C23 1.388766
C19 C20 1.396517
C20 C24 1.388759
C20 C22 1.472672
C21 H51 1.091844
C21 H52 1.092102
C21 H53 1.090854
C23 H54 1.081477
C23 C25 1.386821
C24 C26 1.386274
C24 H55 1.081650
C25 C26 1.388273
C25 H56 1.081743
C26 H57 1.081540
C27 C28 1.487968
C28 H60 1.088748
C28 H58 1.092031
C28 H59 1.086038

Solvation input

CPCM Dielectric -0.03308977Eh

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 -1234.88044180 Eh
Nuclear Repulsion 2815.72125970 Eh
Electronic Energy -4050.60170150 Eh
One Electron Energy -7277.72325936 Eh
Two Electron Energy 3227.12155785 Eh
Potential Energy -2464.17787633 Eh
Kinetic Energy 1229.29743453 Eh
Virial Ratio 2.00454162
Dispersion correction -0.037285030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.31112 17.50835 0.19723
y 4.44269 -4.18928 0.25342
z 31.65454 -31.89860 -0.24406
μ [Debye] 1.02522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8804418 Eh
Final Single Point Energy -1234.91772683
CPCM Dielectric -0.03308977 Eh
Nuclear Repulsion 2815.7212597 Eh
Dispersion correction -0.037285030 Eh

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