GENERAL INFO

Title: Acequinocyl_CONF237_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345245
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 1.356308
O1 C17 1.364014
O2 C18 1.212824
O3 C22 1.211806
O4 C27 1.198624
C5 H29 1.095503
C5 C7 1.528728
C5 H30 1.094704
C5 C6 1.524519
C6 H31 1.094913
C6 H32 1.093989
C6 C8 1.527160
C7 H34 1.092853
C7 C9 1.535283
C7 H33 1.095610
C8 C10 1.526808
C8 H36 1.094976
C8 H35 1.095342
C9 H38 1.093437
C9 H37 1.093304
C9 C11 1.525945
C10 C12 1.523611
C10 H39 1.094946
C10 H40 1.094752
C11 H41 1.090903
C11 H42 1.093105
C11 C13 1.535177
C12 H43 1.096198
C12 C14 1.524202
C12 H44 1.095380
C13 H45 1.092272
C13 C15 1.496367
C13 H46 1.090015
C14 C16 1.523251
C14 H48 1.095961
C14 H47 1.095918
C15 C18 1.488699
C15 C17 1.339316
C16 H50 1.093957
C16 C21 1.520849
C16 H49 1.094305
C17 C22 1.484018
C18 C19 1.481689
C19 C23 1.389064
C19 C20 1.395130
C20 C24 1.389067
C20 C22 1.473682
C21 H51 1.091299
C21 H52 1.092204
C21 H53 1.092049
C23 C25 1.386468
C23 H54 1.081821
C24 C26 1.385995
C24 H55 1.081664
C25 C26 1.388637
C25 H56 1.081937
C26 H57 1.081825
C27 C28 1.489177
C28 H59 1.089550
C28 H58 1.092196
C28 H60 1.086366

Solvation input

CPCM Dielectric -0.02620165Eh

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 -1234.89408779 Eh
Nuclear Repulsion 2860.39449356 Eh
Electronic Energy -4095.28858135 Eh
One Electron Energy -7367.39528178 Eh
Two Electron Energy 3272.10670043 Eh
Potential Energy -2464.18489553 Eh
Kinetic Energy 1229.29080774 Eh
Virial Ratio 2.00455814
Dispersion correction -0.037981303 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.01735 9.20951 0.19215
y -11.99531 12.19851 0.20320
z -30.01572 30.32111 0.30539
μ [Debye] 1.05255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89408779 Eh
Final Single Point Energy -1234.93206909
CPCM Dielectric -0.02620165 Eh
Nuclear Repulsion 2860.39449356 Eh
Dispersion correction -0.037981303 Eh

Report data Creative Commons License
This HTML file Creative Commons License