GENERAL INFO

Title: Acequinocyl_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345162
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 1.363010
O1 C27 1.357162
O2 C18 1.213044
O3 C22 1.211357
O4 C27 1.197988
C5 H29 1.094634
C5 H30 1.096058
C5 C7 1.529522
C5 C6 1.524422
C6 C8 1.524051
C6 H31 1.096291
C6 H32 1.093703
C7 H33 1.094592
C7 C9 1.528717
C7 H34 1.094923
C8 H35 1.094714
C8 C10 1.524647
C8 H36 1.096626
C9 H38 1.091607
C9 H37 1.092765
C9 C11 1.531059
C10 H40 1.095936
C10 H39 1.095080
C10 C12 1.524930
C11 H42 1.091033
C11 H41 1.092324
C11 C13 1.536536
C12 H44 1.095224
C12 H43 1.094859
C12 C14 1.524162
C13 C15 1.496924
C13 H46 1.092452
C13 H45 1.089739
C14 H47 1.096109
C14 C16 1.523693
C14 H48 1.094700
C15 C17 1.339547
C15 C18 1.488320
C16 H50 1.094621
C16 C21 1.521301
C16 H49 1.094649
C17 C22 1.485171
C18 C19 1.481272
C19 C23 1.388838
C19 C20 1.395190
C20 C24 1.388918
C20 C22 1.473898
C21 H53 1.091275
C21 H52 1.092092
C21 H51 1.092072
C23 H54 1.081994
C23 C25 1.386416
C24 C26 1.386011
C24 H55 1.081965
C25 H56 1.082004
C25 C26 1.388708
C26 H57 1.081923
C27 C28 1.489072
C28 H60 1.086775
C28 H58 1.089861
C28 H59 1.092757

Solvation input

CPCM Dielectric -0.02626032Eh

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 -1234.89531606 Eh
Nuclear Repulsion 2776.24112560 Eh
Electronic Energy -4011.13644166 Eh
One Electron Energy -7198.77567860 Eh
Two Electron Energy 3187.63923694 Eh
Potential Energy -2464.18584753 Eh
Kinetic Energy 1229.29053147 Eh
Virial Ratio 2.00455937
Dispersion correction -0.035338170 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.45512 24.60755 0.15243
y -3.25111 3.47942 0.22831
z 33.33332 -33.64648 -0.31317
μ [Debye] 1.05854

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89531606 Eh
Final Single Point Energy -1234.93065423
CPCM Dielectric -0.02626032 Eh
Nuclear Repulsion 2776.2411256 Eh
Dispersion correction -0.035338170 Eh

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