GENERAL INFO

Title: Acequinocyl_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345048
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 1.366257
O1 C27 1.359111
O2 C18 1.214525
O3 C22 1.213665
O4 C27 1.199960
C5 H30 1.094160
C5 C6 1.525858
C5 C7 1.527519
C5 H29 1.095871
C6 H31 1.093558
C6 H32 1.095554
C6 C8 1.523019
C7 H34 1.093275
C7 H33 1.093805
C7 C9 1.526357
C8 H36 1.094593
C8 C10 1.526290
C8 H35 1.095681
C9 H37 1.093664
C9 H38 1.093736
C9 C11 1.524613
C10 H40 1.095950
C10 H39 1.094672
C10 C12 1.524862
C11 H41 1.091250
C11 H42 1.093275
C11 C13 1.538813
C12 H43 1.096066
C12 H44 1.095429
C12 C14 1.522509
C13 C15 1.500080
C13 H46 1.088028
C13 H45 1.091979
C14 H47 1.095640
C14 C16 1.522447
C14 H48 1.095612
C15 C17 1.338015
C15 C18 1.489409
C16 H50 1.094339
C16 C21 1.520730
C16 H49 1.094232
C17 C22 1.481627
C18 C19 1.481731
C19 C23 1.388906
C19 C20 1.395959
C20 C24 1.388949
C20 C22 1.471639
C21 H52 1.091765
C21 H51 1.090914
C21 H53 1.092126
C23 C25 1.387072
C23 H54 1.081448
C24 C26 1.386040
C24 H55 1.081528
C25 H56 1.081545
C25 C26 1.388121
C26 H57 1.081742
C27 C28 1.486913
C28 H59 1.089178
C28 H58 1.085876
C28 H60 1.092176

Solvation input

CPCM Dielectric -0.03256998Eh

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 -1234.88245033 Eh
Nuclear Repulsion 2808.66002753 Eh
Electronic Energy -4043.54247785 Eh
One Electron Energy -7263.55654257 Eh
Two Electron Energy 3220.01406472 Eh
Potential Energy -2464.18719394 Eh
Kinetic Energy 1229.30474361 Eh
Virial Ratio 2.00453729
Dispersion correction -0.037243696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.74612 17.85553 0.10941
y -1.46514 1.71717 0.25203
z 30.01961 -30.31258 -0.29297
μ [Debye] 1.02090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88245033 Eh
Final Single Point Energy -1234.91969402
CPCM Dielectric -0.03256998 Eh
Nuclear Repulsion 2808.66002753 Eh
Dispersion correction -0.037243696 Eh

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