GENERAL INFO

Title: Acequinocyl_CONF297_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345228
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 1.362650
O1 C27 1.358996
O2 C18 1.212929
O3 C22 1.211878
O4 C27 1.198163
C5 H30 1.096092
C5 C7 1.531191
C5 H29 1.093605
C5 C6 1.529534
C6 H31 1.095410
C6 H32 1.095986
C6 C8 1.524413
C7 H34 1.094967
C7 C9 1.526045
C7 H33 1.093071
C8 H36 1.093370
C8 C10 1.523850
C8 H35 1.095966
C9 C11 1.524583
C9 H38 1.094455
C9 H37 1.091903
C10 H39 1.096020
C10 H40 1.095965
C10 C12 1.523621
C11 H41 1.094060
C11 C13 1.537867
C11 H42 1.091330
C12 H44 1.094810
C12 C14 1.524002
C12 H43 1.095970
C13 H45 1.088594
C13 H46 1.092666
C13 C15 1.501212
C14 C16 1.526629
C14 H48 1.096134
C14 H47 1.094936
C15 C18 1.489350
C15 C17 1.338321
C16 C21 1.522506
C16 H49 1.093627
C16 H50 1.095018
C17 C22 1.482962
C18 C19 1.484010
C19 C20 1.395420
C19 C23 1.389075
C20 C24 1.389225
C20 C22 1.471933
C21 H53 1.091045
C21 H52 1.092364
C21 H51 1.091386
C23 C25 1.386563
C23 H54 1.081701
C24 H55 1.081886
C24 C26 1.385817
C25 C26 1.388456
C25 H56 1.081964
C26 H57 1.081824
C27 C28 1.488331
C28 H59 1.086385
C28 H58 1.089311
C28 H60 1.092413

Solvation input

CPCM Dielectric -0.02651415Eh

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 -1234.89315495 Eh
Nuclear Repulsion 2817.85831795 Eh
Electronic Energy -4052.75147289 Eh
One Electron Energy -7282.00023269 Eh
Two Electron Energy 3229.24875979 Eh
Potential Energy -2464.18740443 Eh
Kinetic Energy 1229.29424948 Eh
Virial Ratio 2.00455457
Dispersion correction -0.037352102 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.06511 8.04004 -0.02507
y 32.78474 -33.18999 -0.40525
z -8.58807 8.90106 0.31299
μ [Debye] 1.30308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89315495 Eh
Final Single Point Energy -1234.93050705
CPCM Dielectric -0.02651415 Eh
Nuclear Repulsion 2817.85831795 Eh
Dispersion correction -0.037352102 Eh

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