GENERAL INFO

Title: Acequinocyl_CONF130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345281
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 1.357110
O1 C17 1.362283
O2 C18 1.213062
O3 C22 1.211404
O4 C27 1.198529
C5 H30 1.094241
C5 C7 1.529031
C5 H29 1.094877
C5 C6 1.526510
C6 H32 1.094616
C6 C8 1.524980
C6 H31 1.094883
C7 H34 1.094430
C7 H33 1.094690
C7 C9 1.528650
C8 H36 1.094760
C8 C10 1.525509
C8 H35 1.096133
C9 C11 1.524242
C9 H38 1.093678
C9 H37 1.092790
C10 C12 1.523290
C10 H39 1.096506
C10 H40 1.095111
C11 C13 1.535417
C11 H42 1.093026
C11 H41 1.092372
C12 H43 1.095935
C12 C14 1.522155
C12 H44 1.095870
C13 H46 1.090459
C13 H45 1.091703
C13 C15 1.497194
C14 H48 1.095965
C14 C16 1.523847
C14 H47 1.095645
C15 C17 1.340031
C15 C18 1.488249
C16 H49 1.094742
C16 H50 1.094670
C16 C21 1.520871
C17 C22 1.485185
C18 C19 1.482896
C19 C20 1.395493
C19 C23 1.389464
C20 C24 1.389262
C20 C22 1.473176
C21 H52 1.091422
C21 H53 1.091923
C21 H51 1.091989
C23 C25 1.386437
C23 H54 1.081782
C24 H55 1.081844
C24 C26 1.385470
C25 C26 1.388621
C25 H56 1.081935
C26 H57 1.081615
C27 C28 1.489318
C28 H59 1.086646
C28 H58 1.088790
C28 H60 1.092579

Solvation input

CPCM Dielectric -0.02611019Eh

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 -1234.89707616 Eh
Nuclear Repulsion 2785.52189334 Eh
Electronic Energy -4020.41896950 Eh
One Electron Energy -7217.55058722 Eh
Two Electron Energy 3197.13161772 Eh
Potential Energy -2464.19128431 Eh
Kinetic Energy 1229.29420816 Eh
Virial Ratio 2.00455779
Dispersion correction -0.034630932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.95046 19.20781 0.25735
y -25.29432 25.65858 0.36426
z 14.41924 -14.81725 -0.39801
μ [Debye] 1.51940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89707616 Eh
Final Single Point Energy -1234.93170709
CPCM Dielectric -0.02611019 Eh
Nuclear Repulsion 2785.52189334 Eh
Dispersion correction -0.034630932 Eh

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