GENERAL INFO

Title: Acequinocyl_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345258
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 1.363637
O1 C27 1.355441
O2 C18 1.213038
O3 C22 1.211446
O4 C27 1.198439
C5 H30 1.094511
C5 C7 1.529216
C5 H29 1.094567
C5 C6 1.528940
C6 C8 1.525514
C6 H32 1.094652
C6 H31 1.093752
C7 C9 1.524736
C7 H33 1.094660
C7 H34 1.094599
C8 C10 1.524908
C8 H35 1.095125
C8 H36 1.094696
C9 H37 1.091861
C9 H38 1.095414
C9 C11 1.523748
C10 H40 1.094755
C10 H39 1.095818
C10 C12 1.524956
C11 C13 1.536218
C11 H42 1.092893
C11 H41 1.092423
C12 H43 1.096242
C12 H44 1.094877
C12 C14 1.523376
C13 H46 1.089573
C13 H45 1.092261
C13 C15 1.497957
C14 H47 1.094672
C14 H48 1.096218
C14 C16 1.523669
C15 C17 1.339589
C15 C18 1.488142
C16 H50 1.094797
C16 H49 1.094922
C16 C21 1.520952
C17 C22 1.484229
C18 C19 1.482765
C19 C20 1.395732
C19 C23 1.389120
C20 C22 1.473896
C20 C24 1.389052
C21 H52 1.091281
C21 H51 1.092097
C21 H53 1.092020
C23 C25 1.386796
C23 H54 1.081855
C24 H55 1.081934
C24 C26 1.385962
C25 C26 1.388551
C25 H56 1.081917
C26 H57 1.081840
C27 C28 1.488821
C28 H58 1.092395
C28 H59 1.088882
C28 H60 1.086636

Solvation input

CPCM Dielectric -0.02618406Eh

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 -1234.89659637 Eh
Nuclear Repulsion 2795.86965055 Eh
Electronic Energy -4030.76624691 Eh
One Electron Energy -7238.12121222 Eh
Two Electron Energy 3207.35496530 Eh
Potential Energy -2464.19241001 Eh
Kinetic Energy 1229.29581365 Eh
Virial Ratio 2.00455609
Dispersion correction -0.035168027 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.05984 25.24828 0.18843
y -28.90623 29.04399 0.13776
z 12.29288 -12.52753 -0.23465
μ [Debye] 0.84127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89659637 Eh
Final Single Point Energy -1234.9317644
CPCM Dielectric -0.02618406 Eh
Nuclear Repulsion 2795.86965055 Eh
Dispersion correction -0.035168027 Eh

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