GENERAL INFO

Title: Acequinocyl_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345167
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 1.363594
O1 C27 1.357001
O2 C18 1.212759
O3 C22 1.212111
O4 C27 1.198265
C5 C7 1.529923
C5 C6 1.526118
C5 H29 1.094034
C5 H30 1.095029
C6 H31 1.094300
C6 H32 1.095247
C6 C8 1.525617
C7 C9 1.528133
C7 H34 1.094480
C7 H33 1.094833
C8 H36 1.095152
C8 H35 1.095168
C8 C10 1.524859
C9 H38 1.093328
C9 H37 1.090586
C9 C11 1.530311
C10 H39 1.094632
C10 H40 1.093876
C10 C12 1.522425
C11 H42 1.092415
C11 H41 1.091997
C11 C13 1.539179
C12 H43 1.096144
C12 H44 1.095822
C12 C14 1.523251
C13 H46 1.090556
C13 C15 1.498878
C13 H45 1.090351
C14 C16 1.522822
C14 H48 1.095505
C14 H47 1.095432
C15 C18 1.487449
C15 C17 1.339666
C16 H50 1.094481
C16 C21 1.521043
C16 H49 1.094817
C17 C22 1.481310
C18 C19 1.483043
C19 C23 1.388946
C19 C20 1.395722
C20 C24 1.388917
C20 C22 1.473236
C21 H52 1.092135
C21 H51 1.091128
C21 H53 1.091956
C23 C25 1.386714
C23 H54 1.081806
C24 C26 1.385900
C24 H55 1.081831
C25 H56 1.081894
C25 C26 1.388593
C26 H57 1.081844
C27 C28 1.488945
C28 H58 1.086100
C28 H60 1.091843
C28 H59 1.088933

Solvation input

CPCM Dielectric -0.02701989Eh

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 -1234.89448368 Eh
Nuclear Repulsion 2846.72199865 Eh
Electronic Energy -4081.61648233 Eh
One Electron Energy -7340.00056112 Eh
Two Electron Energy 3258.38407878 Eh
Potential Energy -2464.19342920 Eh
Kinetic Energy 1229.29894552 Eh
Virial Ratio 2.00455181
Dispersion correction -0.037673480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.71450 14.84501 0.13051
y -10.28634 10.40457 0.11823
z 25.68300 -25.92843 -0.24543
μ [Debye] 0.76780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89448368 Eh
Final Single Point Energy -1234.93215716
CPCM Dielectric -0.02701989 Eh
Nuclear Repulsion 2846.72199865 Eh
Dispersion correction -0.037673480 Eh

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