GENERAL INFO

Title: Acequinocyl_CONF170_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345266
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 1.355819
O1 C17 1.363330
O2 C18 1.212784
O3 C22 1.212253
O4 C27 1.197811
C5 H30 1.094124
C5 H29 1.095798
C5 C7 1.525669
C5 C6 1.529364
C6 H31 1.096267
C6 C8 1.525271
C6 H32 1.093880
C7 H34 1.092305
C7 C9 1.528995
C7 H33 1.094059
C8 H36 1.094627
C8 H35 1.095210
C8 C10 1.522710
C9 H37 1.093831
C9 H38 1.094687
C9 C11 1.529908
C10 H39 1.095714
C10 H40 1.095930
C10 C12 1.524130
C11 H41 1.093510
C11 H42 1.092260
C11 C13 1.540595
C12 H43 1.095626
C12 H44 1.095367
C12 C14 1.522503
C13 C15 1.495900
C13 H46 1.090360
C13 H45 1.090321
C14 H47 1.095795
C14 H48 1.096229
C14 C16 1.523253
C15 C18 1.488741
C15 C17 1.339199
C16 H49 1.094565
C16 H50 1.094970
C16 C21 1.520925
C17 C22 1.481241
C18 C19 1.482712
C19 C23 1.388867
C19 C20 1.395764
C20 C24 1.389342
C20 C22 1.474293
C21 H53 1.091301
C21 H51 1.092074
C21 H52 1.092207
C23 H54 1.081805
C23 C25 1.386540
C24 C26 1.385890
C24 H55 1.082010
C25 H56 1.081890
C25 C26 1.388660
C26 H57 1.081903
C27 C28 1.489366
C28 H59 1.086654
C28 H60 1.089370
C28 H58 1.092505

Solvation input

CPCM Dielectric -0.02729299Eh

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 -1234.89380075 Eh
Nuclear Repulsion 2820.65514293 Eh
Electronic Energy -4055.54894368 Eh
One Electron Energy -7287.88342006 Eh
Two Electron Energy 3232.33447639 Eh
Potential Energy -2464.18521021 Eh
Kinetic Energy 1229.29140946 Eh
Virial Ratio 2.00455742
Dispersion correction -0.036734824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.27228 19.43386 0.16159
y -7.14277 7.27468 0.13191
z 25.21085 -25.46566 -0.25481
μ [Debye] 0.83701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89380075 Eh
Final Single Point Energy -1234.93053557
CPCM Dielectric -0.02729299 Eh
Nuclear Repulsion 2820.65514293 Eh
Dispersion correction -0.036734824 Eh

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