GENERAL INFO

Title: Acequinocyl_CONF219_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345250
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 1.362344
O1 C27 1.359213
O2 C18 1.212817
O3 C22 1.211820
O4 C27 1.198243
C5 H30 1.094619
C5 C6 1.525557
C5 C7 1.527942
C5 H29 1.096086
C6 H32 1.095718
C6 C8 1.523435
C6 H31 1.093208
C7 H34 1.093440
C7 H33 1.094435
C7 C9 1.525753
C8 C10 1.526972
C8 H36 1.094885
C8 H35 1.095895
C9 C11 1.525151
C9 H38 1.093902
C9 H37 1.094187
C10 H40 1.096221
C10 H39 1.095030
C10 C12 1.525678
C11 H41 1.091458
C11 H42 1.093825
C11 C13 1.538774
C12 H44 1.095073
C12 H43 1.095050
C12 C14 1.524295
C13 C15 1.500245
C13 H46 1.088584
C13 H45 1.092230
C14 H48 1.094970
C14 H47 1.096042
C14 C16 1.525747
C15 C17 1.338219
C15 C18 1.489191
C16 C21 1.522367
C16 H49 1.094761
C16 H50 1.093777
C17 C22 1.482756
C18 C19 1.482951
C19 C23 1.389076
C19 C20 1.395559
C20 C24 1.389186
C20 C22 1.472946
C21 H51 1.092534
C21 H53 1.091093
C21 H52 1.091386
C23 C25 1.386905
C23 H54 1.081740
C24 C26 1.385961
C24 H55 1.081872
C25 H56 1.081884
C25 C26 1.388473
C26 H57 1.081814
C27 C28 1.488429
C28 H58 1.086456
C28 H59 1.089711
C28 H60 1.092341

Solvation input

CPCM Dielectric -0.02623096Eh

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 -1234.89502162 Eh
Nuclear Repulsion 2792.70933956 Eh
Electronic Energy -4027.60436118 Eh
One Electron Energy -7231.63539949 Eh
Two Electron Energy 3204.03103831 Eh
Potential Energy -2464.18595120 Eh
Kinetic Energy 1229.29092959 Eh
Virial Ratio 2.00455880
Dispersion correction -0.036124014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.28480 18.38625 0.10145
y -3.87113 4.11207 0.24095
z 32.92308 -33.21671 -0.29363
μ [Debye] 0.99930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89502162 Eh
Final Single Point Energy -1234.93114563
CPCM Dielectric -0.02623096 Eh
Nuclear Repulsion 2792.70933956 Eh
Dispersion correction -0.036124014 Eh

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