GENERAL INFO

Title: Acequinocyl_CONF153_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345272
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 1.356525
O1 C17 1.362568
O2 C18 1.213022
O3 C22 1.211484
O4 C27 1.198223
C5 H30 1.094572
C5 H29 1.094469
C5 C7 1.529059
C5 C6 1.525503
C6 H31 1.094700
C6 C8 1.523271
C6 H32 1.096017
C7 C9 1.527688
C7 H34 1.094601
C7 H33 1.095004
C8 C10 1.523684
C8 H36 1.095856
C8 H35 1.095224
C9 H37 1.091227
C9 H38 1.093467
C9 C11 1.529232
C10 H40 1.095190
C10 H39 1.096209
C10 C12 1.525101
C11 C13 1.536260
C11 H41 1.092107
C11 H42 1.093054
C12 C14 1.525757
C12 H44 1.095722
C12 H43 1.095053
C13 H45 1.090873
C13 H46 1.090220
C13 C15 1.499004
C14 H48 1.096045
C14 H47 1.095072
C14 C16 1.523409
C15 C18 1.487769
C15 C17 1.339881
C16 C21 1.521504
C16 H50 1.093742
C16 H49 1.095094
C17 C22 1.482285
C18 C19 1.482730
C19 C23 1.389079
C19 C20 1.396058
C20 C22 1.473803
C20 C24 1.389056
C21 H52 1.092139
C21 H51 1.092105
C21 H53 1.091494
C23 H54 1.081782
C23 C25 1.386551
C24 C26 1.385849
C24 H55 1.081925
C25 H56 1.081955
C25 C26 1.388454
C26 H57 1.081792
C27 C28 1.489247
C28 H58 1.086602
C28 H59 1.089523
C28 H60 1.092374

Solvation input

CPCM Dielectric -0.02675266Eh

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 -1234.89571615 Eh
Nuclear Repulsion 2784.85855286 Eh
Electronic Energy -4019.75426902 Eh
One Electron Energy -7216.04002732 Eh
Two Electron Energy 3196.28575830 Eh
Potential Energy -2464.18317287 Eh
Kinetic Energy 1229.28745672 Eh
Virial Ratio 2.00456220
Dispersion correction -0.035017992 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.89310 20.07389 0.18079
y -2.99085 3.15356 0.16271
z 30.49067 -30.80486 -0.31418
μ [Debye] 1.00994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89571615 Eh
Final Single Point Energy -1234.93073415
CPCM Dielectric -0.02675266 Eh
Nuclear Repulsion 2784.85855286 Eh
Dispersion correction -0.035017992 Eh

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