GENERAL INFO

Title: Acequinocyl_CONF324_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345220
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 1.358287
O1 C17 1.363546
O2 C18 1.213290
O3 C22 1.212895
O4 C27 1.197486
C5 C6 1.527561
C5 H29 1.095045
C5 C7 1.525474
C5 H30 1.094747
C6 H32 1.094640
C6 H31 1.095101
C6 C8 1.525907
C7 C9 1.528602
C7 H33 1.094805
C7 H34 1.091419
C8 H36 1.094911
C8 H35 1.093266
C8 C10 1.527499
C9 H37 1.094582
C9 H38 1.094621
C9 C11 1.529333
C10 H40 1.095071
C10 H39 1.095242
C10 C12 1.528214
C11 H41 1.091117
C11 H42 1.092643
C11 C13 1.536011
C12 H44 1.094831
C12 C14 1.523812
C12 H43 1.094955
C13 H46 1.090260
C13 H45 1.092745
C13 C15 1.495402
C14 H47 1.094944
C14 C16 1.522941
C14 H48 1.096088
C15 C18 1.486883
C15 C17 1.338621
C16 H49 1.094543
C16 H50 1.094699
C16 C21 1.521272
C17 C22 1.481149
C18 C19 1.482708
C19 C20 1.395886
C19 C23 1.389029
C20 C24 1.389195
C20 C22 1.473038
C21 H52 1.091968
C21 H51 1.091252
C21 H53 1.092134
C23 H54 1.081659
C23 C25 1.386390
C24 C26 1.385668
C24 H55 1.081747
C25 C26 1.388480
C25 H56 1.081867
C26 H57 1.081860
C27 C28 1.488504
C28 H60 1.089785
C28 H59 1.086264
C28 H58 1.091975

Solvation input

CPCM Dielectric -0.02731038Eh

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 -1234.89296977 Eh
Nuclear Repulsion 2829.52665082 Eh
Electronic Energy -4064.41962059 Eh
One Electron Energy -7304.99594650 Eh
Two Electron Energy 3240.57632591 Eh
Potential Energy -2464.20281358 Eh
Kinetic Energy 1229.30984381 Eh
Virial Ratio 2.00454168
Dispersion correction -0.037207244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.97607 9.71812 -0.25795
y 31.52362 -30.61920 0.90442
z -14.34324 13.99362 -0.34962
μ [Debye] 2.55036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89296977 Eh
Final Single Point Energy -1234.93017701
CPCM Dielectric -0.02731038 Eh
Nuclear Repulsion 2829.52665082 Eh
Dispersion correction -0.037207244 Eh

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