GENERAL INFO

Title: Acequinocyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345129
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 1.367014
O1 C27 1.357198
O2 C18 1.214931
O3 C22 1.214016
O4 C27 1.200085
C5 C6 1.526658
C5 H30 1.094884
C5 H29 1.094580
C5 C7 1.525168
C6 C8 1.523288
C6 H32 1.094111
C6 H31 1.095514
C7 C9 1.526501
C7 H34 1.091347
C7 H33 1.094629
C8 C10 1.522588
C8 H36 1.095462
C8 H35 1.094431
C9 C11 1.526428
C9 H37 1.094639
C9 H38 1.094636
C10 C12 1.522470
C10 H40 1.095405
C10 H39 1.095179
C11 C13 1.535418
C11 H42 1.092305
C11 H41 1.091212
C12 C14 1.521488
C12 H43 1.095207
C12 H44 1.096000
C13 C15 1.499194
C13 H45 1.092481
C13 H46 1.089249
C14 H48 1.095497
C14 C16 1.523853
C14 H47 1.095400
C15 C18 1.488924
C15 C17 1.338262
C16 H50 1.094563
C16 C21 1.520793
C16 H49 1.094541
C17 C22 1.478031
C18 C19 1.482887
C19 C23 1.388973
C19 C20 1.396744
C20 C24 1.388437
C20 C22 1.472169
C21 H53 1.091644
C21 H51 1.090718
C21 H52 1.091673
C23 C25 1.387370
C23 H54 1.081488
C24 C26 1.386076
C24 H55 1.081505
C25 H56 1.081575
C25 C26 1.387966
C26 H57 1.081623
C27 C28 1.488405
C28 H60 1.089694
C28 H58 1.085803
C28 H59 1.091534

Solvation input

CPCM Dielectric -0.03341552Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.88197445 Eh
Nuclear Repulsion 2781.90514067 Eh
Electronic Energy -4016.78711512 Eh
One Electron Energy -7209.70564136 Eh
Two Electron Energy 3192.91852625 Eh
Potential Energy -2464.19649524 Eh
Kinetic Energy 1229.31452079 Eh
Virial Ratio 2.00452891
Dispersion correction -0.035962384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.65287 21.41924 -0.23363
y -0.49636 0.42548 -0.07088
z 31.22475 -30.28693 0.93782
μ [Debye] 2.46321

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88197445 Eh
Final Single Point Energy -1234.91793684
CPCM Dielectric -0.03341552 Eh
Nuclear Repulsion 2781.90514067 Eh
Dispersion correction -0.035962384 Eh

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