GENERAL INFO

Title: Acequinocyl_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345293
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 1.358041
O1 C17 1.364284
O2 C18 1.213012
O3 C22 1.212644
O4 C27 1.196926
C5 H29 1.096004
C5 C6 1.527558
C5 C7 1.524097
C5 H30 1.094686
C6 H32 1.094703
C6 H31 1.094837
C6 C8 1.526426
C7 C9 1.525743
C7 H33 1.095667
C7 H34 1.091532
C8 H36 1.095176
C8 H35 1.093596
C8 C10 1.527429
C9 H38 1.094891
C9 H37 1.094364
C9 C11 1.528609
C10 H40 1.095019
C10 H39 1.095170
C10 C12 1.528233
C11 H42 1.093245
C11 H41 1.092092
C11 C13 1.537597
C12 C14 1.524233
C12 H43 1.094917
C12 H44 1.094864
C13 H46 1.091557
C13 C15 1.496394
C13 H45 1.089958
C14 H47 1.094978
C14 H48 1.096121
C14 C16 1.523186
C15 C17 1.338232
C15 C18 1.488328
C16 C21 1.521231
C16 H50 1.094565
C16 H49 1.094567
C17 C22 1.479060
C18 C19 1.482798
C19 C23 1.389188
C19 C20 1.396624
C20 C24 1.389200
C20 C22 1.474310
C21 H53 1.090940
C21 H52 1.092033
C21 H51 1.091120
C23 H54 1.081734
C23 C25 1.386506
C24 H55 1.081886
C24 C26 1.385971
C25 H56 1.081981
C25 C26 1.388321
C26 H57 1.081889
C27 C28 1.489582
C28 H58 1.089980
C28 H60 1.086266
C28 H59 1.091589

Solvation input

CPCM Dielectric -0.02734076Eh

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 -1234.89435489 Eh
Nuclear Repulsion 2810.41864544 Eh
Electronic Energy -4045.31300034 Eh
One Electron Energy -7266.81749265 Eh
Two Electron Energy 3221.50449232 Eh
Potential Energy -2464.19591897 Eh
Kinetic Energy 1229.30156407 Eh
Virial Ratio 2.00454957
Dispersion correction -0.036241063 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.55760 14.26589 -0.29170
y 31.43496 -30.40550 1.02946
z -13.71597 13.28023 -0.43574
μ [Debye] 2.93656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89435489 Eh
Final Single Point Energy -1234.93059596
CPCM Dielectric -0.02734076 Eh
Nuclear Repulsion 2810.41864544 Eh
Dispersion correction -0.036241063 Eh

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