GENERAL INFO

Title: Acequinocyl_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345177
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 1.357298
O1 C17 1.362818
O2 C18 1.213286
O3 C22 1.211617
O4 C27 1.198462
C5 H29 1.093676
C5 H30 1.095122
C5 C6 1.530164
C5 C7 1.528899
C6 H31 1.093861
C6 H32 1.095700
C6 C8 1.527141
C7 H33 1.094456
C7 C9 1.529635
C7 H34 1.094681
C8 H35 1.094669
C8 C10 1.526209
C8 H36 1.095177
C9 H38 1.093203
C9 H37 1.093853
C9 C11 1.523900
C10 H39 1.095917
C10 H40 1.094709
C10 C12 1.525890
C11 H42 1.092121
C11 H41 1.093131
C11 C13 1.534910
C12 C14 1.523760
C12 H44 1.094234
C12 H43 1.096181
C13 C15 1.497338
C13 H46 1.092037
C13 H45 1.090351
C14 C16 1.523472
C14 H48 1.096158
C14 H47 1.094870
C15 C18 1.488473
C15 C17 1.340024
C16 H50 1.094983
C16 C21 1.520796
C16 H49 1.094546
C17 C22 1.485027
C18 C19 1.482562
C19 C23 1.389131
C19 C20 1.395277
C20 C24 1.389532
C20 C22 1.473719
C21 H51 1.091292
C21 H52 1.091985
C21 H53 1.092235
C23 C25 1.386449
C23 H54 1.081579
C24 H55 1.081811
C24 C26 1.385935
C25 C26 1.388581
C25 H56 1.081825
C26 H57 1.081859
C27 C28 1.489041
C28 H60 1.092190
C28 H59 1.089656
C28 H58 1.086497

Solvation input

CPCM Dielectric -0.02635188Eh

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 -1234.89476605 Eh
Nuclear Repulsion 2824.80671314 Eh
Electronic Energy -4059.70147919 Eh
One Electron Energy -7295.93557662 Eh
Two Electron Energy 3236.23409743 Eh
Potential Energy -2464.17970755 Eh
Kinetic Energy 1229.28494150 Eh
Virial Ratio 2.00456349
Dispersion correction -0.037286176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.87896 13.09850 0.21953
y 1.61668 -1.35517 0.26152
z 34.46191 -34.89327 -0.43136
μ [Debye] 1.39835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89476605 Eh
Final Single Point Energy -1234.93205222
CPCM Dielectric -0.02635188 Eh
Nuclear Repulsion 2824.80671314 Eh
Dispersion correction -0.037286176 Eh

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