GENERAL INFO

Title: Acequinocyl_CONF443_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345196
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 1.355631
O1 C17 1.365198
O2 C18 1.212820
O3 C22 1.212608
O4 C27 1.199478
C5 C6 1.529808
C5 H30 1.096259
C5 C7 1.527083
C5 H29 1.095630
C6 H31 1.093875
C6 C8 1.528839
C6 H32 1.094880
C7 H33 1.092094
C7 H34 1.095625
C7 C9 1.527166
C8 H36 1.095519
C8 H35 1.095554
C8 C10 1.526755
C9 C11 1.528397
C9 H38 1.094145
C9 H37 1.094846
C10 H39 1.095505
C10 H40 1.093301
C10 C12 1.524560
C11 C13 1.536884
C11 H42 1.092370
C11 H41 1.093118
C12 H44 1.094799
C12 C14 1.522590
C12 H43 1.096413
C13 H46 1.090285
C13 C15 1.496154
C13 H45 1.091188
C14 H47 1.095987
C14 C16 1.522688
C14 H48 1.093656
C15 C18 1.488605
C15 C17 1.337846
C16 H50 1.094118
C16 H49 1.094558
C16 C21 1.521613
C17 C22 1.479402
C18 C19 1.482895
C19 C23 1.389350
C19 C20 1.395968
C20 C24 1.389289
C20 C22 1.473732
C21 H53 1.092662
C21 H52 1.092135
C21 H51 1.091384
C23 H54 1.081701
C23 C25 1.386407
C24 C26 1.385692
C24 H55 1.081856
C25 H56 1.081935
C25 C26 1.388559
C26 H57 1.081865
C27 C28 1.488440
C28 H58 1.092746
C28 H59 1.086518
C28 H60 1.090137

Solvation input

CPCM Dielectric -0.02663857Eh

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 -1234.89246853 Eh
Nuclear Repulsion 2874.61246236 Eh
Electronic Energy -4109.50493089 Eh
One Electron Energy -7396.12088088 Eh
Two Electron Energy 3286.61594999 Eh
Potential Energy -2464.18230607 Eh
Kinetic Energy 1229.28983754 Eh
Virial Ratio 2.00455762
Dispersion correction -0.038780121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.97769 12.20045 0.22276
y -12.27572 12.41173 0.13601
z 27.94069 -28.23986 -0.29917
μ [Debye] 1.00914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89246853 Eh
Final Single Point Energy -1234.93124865
CPCM Dielectric -0.02663857 Eh
Nuclear Repulsion 2874.61246236 Eh
Dispersion correction -0.038780121 Eh

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