GENERAL INFO

Title: Acequinocyl_CONF278_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345235
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 1.365525
O1 C27 1.354969
O2 C18 1.213063
O3 C22 1.211105
O4 C27 1.199565
C5 C7 1.526620
C5 H30 1.095854
C5 H29 1.094808
C5 C6 1.524821
C6 H32 1.092430
C6 H31 1.096500
C6 C8 1.524009
C7 H34 1.094761
C7 C9 1.524715
C7 H33 1.095293
C8 H36 1.094962
C8 C10 1.527308
C8 H35 1.094924
C9 H37 1.092046
C9 H38 1.096584
C9 C11 1.521821
C10 H40 1.095049
C10 H39 1.094974
C10 C12 1.527318
C11 H42 1.093375
C11 C13 1.534941
C11 H41 1.092973
C12 H43 1.094918
C12 H44 1.094208
C12 C14 1.524006
C13 H45 1.091524
C13 C15 1.496703
C13 H46 1.090183
C14 H47 1.096227
C14 H48 1.095389
C14 C16 1.524636
C15 C18 1.488223
C15 C17 1.339179
C16 H50 1.093449
C16 C21 1.520750
C16 H49 1.094384
C17 C22 1.483510
C18 C19 1.482601
C19 C23 1.389115
C19 C20 1.396212
C20 C24 1.389073
C20 C22 1.473668
C21 H51 1.091799
C21 H53 1.091126
C21 H52 1.091962
C23 H54 1.081758
C23 C25 1.386394
C24 C26 1.385686
C24 H55 1.081925
C25 H56 1.081869
C25 C26 1.388536
C26 H57 1.081809
C27 C28 1.489316
C28 H59 1.087384
C28 H58 1.087985
C28 H60 1.092214

Solvation input

CPCM Dielectric -0.02592373Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.89865510 Eh
Nuclear Repulsion 2703.87299746 Eh
Electronic Energy -3938.77165256 Eh
One Electron Energy -7054.24751924 Eh
Two Electron Energy 3115.47586668 Eh
Potential Energy -2464.19756737 Eh
Kinetic Energy 1229.29891227 Eh
Virial Ratio 2.00455523
Dispersion correction -0.032140400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.47284 14.65918 0.18634
y -43.48736 43.85303 0.36567
z 27.09264 -27.05956 0.03309
μ [Debye] 1.04657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8986551 Eh
Final Single Point Energy -1234.9307955
CPCM Dielectric -0.02592373 Eh
Nuclear Repulsion 2703.87299746 Eh
Dispersion correction -0.032140400 Eh

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