GENERAL INFO

Title: Acequinocyl_CONF199_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345257
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 1.362837
O1 C27 1.356857
O2 C18 1.212889
O3 C22 1.211733
O4 C27 1.198621
C5 C6 1.527422
C5 H29 1.095464
C5 H30 1.094868
C5 C7 1.524955
C6 C8 1.524799
C6 H31 1.094811
C6 H32 1.096196
C7 C9 1.526054
C7 H33 1.090067
C7 H34 1.095355
C8 C10 1.524010
C8 H35 1.095945
C8 H36 1.093109
C9 H37 1.095074
C9 H38 1.095027
C9 C11 1.525551
C10 C12 1.526804
C10 H40 1.095063
C10 H39 1.095335
C11 C13 1.536915
C11 H42 1.090461
C11 H41 1.092740
C12 H43 1.095010
C12 H44 1.094216
C12 C14 1.527620
C13 H46 1.094005
C13 C15 1.498007
C13 H45 1.090167
C14 H48 1.093234
C14 C16 1.526442
C14 H47 1.095330
C15 C18 1.488271
C15 C17 1.340939
C16 H50 1.093639
C16 H49 1.094193
C16 C21 1.522141
C17 C22 1.484440
C18 C19 1.481467
C19 C23 1.388465
C19 C20 1.394496
C20 C24 1.388634
C20 C22 1.473082
C21 H52 1.092603
C21 H51 1.091353
C21 H53 1.091379
C23 H54 1.081832
C23 C25 1.386845
C24 C26 1.386397
C24 H55 1.081855
C25 H56 1.081945
C25 C26 1.388592
C26 H57 1.081904
C27 C28 1.488915
C28 H60 1.088968
C28 H58 1.092444
C28 H59 1.086529

Solvation input

CPCM Dielectric -0.02639843Eh

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 -1234.89216323 Eh
Nuclear Repulsion 2863.12439740 Eh
Electronic Energy -4098.01656063 Eh
One Electron Energy -7372.85281345 Eh
Two Electron Energy 3274.83625281 Eh
Potential Energy -2464.18121477 Eh
Kinetic Energy 1229.28905154 Eh
Virial Ratio 2.00455801
Dispersion correction -0.038596696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.19849 16.47651 0.27802
y -12.87936 13.01109 0.13173
z 28.71882 -28.89236 -0.17354
μ [Debye] 0.89781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89216323 Eh
Final Single Point Energy -1234.93075993
CPCM Dielectric -0.02639843 Eh
Nuclear Repulsion 2863.1243974 Eh
Dispersion correction -0.038596696 Eh

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