GENERAL INFO

Title: Acequinocyl_CONF448_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345062
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 1.365862
O1 C27 1.358180
O2 C18 1.214787
O3 C22 1.214111
O4 C27 1.200172
C5 C7 1.528320
C5 H29 1.094285
C5 H30 1.093451
C5 C6 1.528812
C6 H32 1.093626
C6 H31 1.095062
C6 C8 1.526747
C7 C9 1.528261
C7 H34 1.094208
C7 H33 1.094380
C8 C10 1.526697
C8 H35 1.094874
C8 H36 1.094345
C9 H38 1.093279
C9 C11 1.524937
C9 H37 1.093298
C10 H40 1.096060
C10 C12 1.526672
C10 H39 1.095167
C11 C13 1.535298
C11 H41 1.092040
C11 H42 1.092632
C12 H43 1.093671
C12 H44 1.096263
C12 C14 1.525376
C13 C15 1.495795
C13 H46 1.090607
C13 H45 1.090974
C14 H48 1.093714
C14 C16 1.525625
C14 H47 1.096197
C15 C18 1.487778
C15 C17 1.338037
C16 H50 1.093335
C16 C21 1.521497
C16 H49 1.094475
C17 C22 1.482669
C18 C19 1.481765
C19 C23 1.389052
C19 C20 1.396096
C20 C24 1.389169
C20 C22 1.472200
C21 H51 1.090894
C21 H53 1.091062
C21 H52 1.092010
C23 C25 1.386580
C23 H54 1.081356
C24 C26 1.386066
C24 H55 1.081484
C25 C26 1.388051
C25 H56 1.081399
C26 H57 1.081418
C27 C28 1.487089
C28 H60 1.085826
C28 H59 1.091496
C28 H58 1.089434

Solvation input

CPCM Dielectric -0.03351807Eh

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 -1234.88036652 Eh
Nuclear Repulsion 2806.94824666 Eh
Electronic Energy -4041.82861318 Eh
One Electron Energy -7259.76636085 Eh
Two Electron Energy 3217.93774767 Eh
Potential Energy -2464.18579156 Eh
Kinetic Energy 1229.30542504 Eh
Virial Ratio 2.00453503
Dispersion correction -0.036772765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.62515 17.28013 -0.34502
y -7.40932 7.41233 0.00301
z 33.11170 -32.28092 0.83078
μ [Debye] 2.28656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88036652 Eh
Final Single Point Energy -1234.91713928
CPCM Dielectric -0.03351807 Eh
Nuclear Repulsion 2806.94824666 Eh
Dispersion correction -0.036772765 Eh

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