GENERAL INFO

Title: Acequinocyl_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345185
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 1.362840
O1 C27 1.356979
O2 C18 1.213147
O3 C22 1.211748
O4 C27 1.198153
C5 H29 1.095296
C5 H30 1.095288
C5 C6 1.527983
C5 C7 1.524364
C6 H32 1.096100
C6 C8 1.524005
C6 H31 1.094620
C7 C9 1.524970
C7 H34 1.095373
C7 H33 1.090614
C8 H35 1.095700
C8 H36 1.093889
C8 C10 1.523332
C9 H37 1.095212
C9 H38 1.094933
C9 C11 1.525125
C10 C12 1.522945
C10 H39 1.095732
C10 H40 1.095828
C11 H41 1.092826
C11 H42 1.090186
C11 C13 1.537091
C12 C14 1.522483
C12 H43 1.096298
C12 H44 1.095095
C13 C15 1.498827
C13 H46 1.094125
C13 H45 1.090230
C14 H47 1.095715
C14 C16 1.523825
C14 H48 1.095834
C15 C18 1.488075
C15 C17 1.341750
C16 H49 1.094623
C16 C21 1.520832
C16 H50 1.094856
C17 C22 1.485015
C18 C19 1.481848
C19 C23 1.388575
C19 C20 1.394666
C20 C24 1.388827
C20 C22 1.472854
C21 H51 1.092033
C21 H53 1.091257
C21 H52 1.092090
C23 C25 1.386839
C23 H54 1.081672
C24 C26 1.386135
C24 H55 1.081852
C25 H56 1.081912
C25 C26 1.388382
C26 H57 1.081913
C27 C28 1.489222
C28 H58 1.088815
C28 H59 1.092375
C28 H60 1.086539

Solvation input

CPCM Dielectric -0.02613076Eh

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 -1234.89474543 Eh
Nuclear Repulsion 2799.06693465 Eh
Electronic Energy -4033.96168008 Eh
One Electron Energy -7244.59258540 Eh
Two Electron Energy 3210.63090533 Eh
Potential Energy -2464.19364116 Eh
Kinetic Energy 1229.29889573 Eh
Virial Ratio 2.00455207
Dispersion correction -0.035771556 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.98765 20.24264 0.25499
y -8.67890 8.89227 0.21337
z 26.77800 -27.08103 -0.30303
μ [Debye] 1.14345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89474543 Eh
Final Single Point Energy -1234.93051698
CPCM Dielectric -0.02613076 Eh
Nuclear Repulsion 2799.06693465 Eh
Dispersion correction -0.035771556 Eh

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