GENERAL INFO

Title: Acequinocyl_CONF271_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345236
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 1.355775
O1 C17 1.364814
O2 C18 1.213043
O3 C22 1.211146
O4 C27 1.199131
C5 H29 1.095702
C5 C6 1.523618
C5 H30 1.094748
C5 C7 1.526989
C6 H32 1.096340
C6 H31 1.092031
C6 C8 1.525159
C7 C9 1.526210
C7 H33 1.094890
C7 H34 1.095136
C8 H36 1.094664
C8 C10 1.527945
C8 H35 1.096080
C9 H37 1.096551
C9 H38 1.092317
C9 C11 1.521973
C10 H40 1.095715
C10 H39 1.094590
C10 C12 1.524475
C11 H42 1.093010
C11 H41 1.093325
C11 C13 1.534902
C12 H44 1.092249
C12 H43 1.096115
C12 C14 1.523264
C13 H45 1.090247
C13 C15 1.497027
C13 H46 1.091544
C14 C16 1.524350
C14 H47 1.095685
C14 H48 1.095750
C15 C17 1.339454
C15 C18 1.488134
C16 H50 1.094971
C16 C21 1.520990
C16 H49 1.094771
C17 C22 1.483997
C18 C19 1.482194
C19 C23 1.389276
C19 C20 1.395552
C20 C22 1.473630
C20 C24 1.388999
C21 H52 1.091227
C21 H53 1.091978
C21 H51 1.091996
C23 H54 1.081798
C23 C25 1.386251
C24 C26 1.385641
C24 H55 1.081937
C25 H56 1.081862
C25 C26 1.388496
C26 H57 1.081791
C27 C28 1.488783
C28 H59 1.092199
C28 H60 1.086752
C28 H58 1.088778

Solvation input

CPCM Dielectric -0.02564631Eh

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 -1234.89949887 Eh
Nuclear Repulsion 2666.61225790 Eh
Electronic Energy -3901.51175677 Eh
One Electron Energy -6979.70538152 Eh
Two Electron Energy 3078.19362475 Eh
Potential Energy -2464.20005362 Eh
Kinetic Energy 1229.30055475 Eh
Virial Ratio 2.00455458
Dispersion correction -0.030388425 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.86015 21.19867 0.33852
y -29.52415 29.50174 -0.02241
z 40.26358 -40.55616 -0.29259
μ [Debye] 1.13873

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89949887 Eh
Final Single Point Energy -1234.92988729
CPCM Dielectric -0.02564631 Eh
Nuclear Repulsion 2666.6122579 Eh
Dispersion correction -0.030388425 Eh

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