GENERAL INFO

Title: Acequinocyl_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345292
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 1.363310
O1 C27 1.356375
O2 C18 1.213062
O3 C22 1.212120
O4 C27 1.198610
C5 H30 1.093930
C5 C6 1.528094
C5 H29 1.094839
C5 C7 1.529949
C6 H32 1.095477
C6 H31 1.094817
C6 C8 1.524565
C7 C9 1.525541
C7 H33 1.093775
C7 H34 1.094911
C8 C10 1.526329
C8 H36 1.095589
C8 H35 1.094975
C9 H37 1.094736
C9 H38 1.091723
C9 C11 1.521387
C10 H39 1.094191
C10 H40 1.095984
C10 C12 1.526974
C11 H41 1.093491
C11 H42 1.091452
C11 C13 1.535816
C12 H44 1.093819
C12 C14 1.528293
C12 H43 1.095320
C13 C15 1.496855
C13 H46 1.092033
C13 H45 1.090162
C14 H48 1.094530
C14 H47 1.095396
C14 C16 1.527293
C15 C18 1.487951
C15 C17 1.339920
C16 H50 1.093999
C16 C21 1.522773
C16 H49 1.093757
C17 C22 1.484347
C18 C19 1.481800
C19 C23 1.388800
C19 C20 1.395757
C20 C22 1.473487
C20 C24 1.388987
C21 H53 1.090454
C21 H52 1.092395
C21 H51 1.091472
C23 C25 1.386461
C23 H54 1.081662
C24 C26 1.386090
C24 H55 1.081724
C25 H56 1.081932
C25 C26 1.388189
C26 H57 1.081827
C27 C28 1.488903
C28 H59 1.089080
C28 H60 1.092156
C28 H58 1.086424

Solvation input

CPCM Dielectric -0.02595014Eh

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 -1234.89441562 Eh
Nuclear Repulsion 2862.43326350 Eh
Electronic Energy -4097.32767913 Eh
One Electron Energy -7371.61057555 Eh
Two Electron Energy 3274.28289643 Eh
Potential Energy -2464.18389706 Eh
Kinetic Energy 1229.28948144 Eh
Virial Ratio 2.00455949
Dispersion correction -0.038312495 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.50942 10.68627 0.17685
y -11.38730 11.63070 0.24340
z 29.31630 -29.80186 -0.48557
μ [Debye] 1.45194

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89441562 Eh
Final Single Point Energy -1234.93272812
CPCM Dielectric -0.02595014 Eh
Nuclear Repulsion 2862.4332635 Eh
Dispersion correction -0.038312495 Eh

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