GENERAL INFO

Title: Acequinocyl_CONF261_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345101
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 1.356855
O1 C17 1.366036
O2 C18 1.214796
O3 C22 1.213492
O4 C27 1.200422
C5 C6 1.524187
C5 H30 1.094271
C5 H29 1.093749
C5 C7 1.528323
C6 H31 1.094455
C6 C8 1.523314
C6 H32 1.095597
C7 H34 1.094318
C7 C9 1.527334
C7 H33 1.094592
C8 H35 1.096158
C8 H36 1.094815
C8 C10 1.523607
C9 H37 1.090805
C9 H38 1.092869
C9 C11 1.532485
C10 H40 1.094784
C10 H39 1.095755
C10 C12 1.525127
C11 H41 1.092050
C11 H42 1.092074
C11 C13 1.535933
C12 H44 1.095624
C12 C14 1.525017
C12 H43 1.094405
C13 H45 1.090380
C13 C15 1.499742
C13 H46 1.089705
C14 H47 1.094580
C14 C16 1.526114
C14 H48 1.095048
C15 C18 1.487301
C15 C17 1.340248
C16 H49 1.094481
C16 H50 1.093259
C16 C21 1.522481
C17 C22 1.481761
C18 C19 1.481933
C19 C23 1.388613
C19 C20 1.396283
C20 C24 1.388608
C20 C22 1.472035
C21 H53 1.092053
C21 H52 1.090879
C21 H51 1.090802
C23 C25 1.387216
C23 H54 1.081420
C24 C26 1.386155
C24 H55 1.081620
C25 H56 1.081539
C25 C26 1.387972
C26 H57 1.081471
C27 C28 1.488108
C28 H59 1.086130
C28 H60 1.088833
C28 H58 1.092010

Solvation input

CPCM Dielectric -0.03314309Eh

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 -1234.87999845 Eh
Nuclear Repulsion 2815.69524803 Eh
Electronic Energy -4050.57524647 Eh
One Electron Energy -7277.88392985 Eh
Two Electron Energy 3227.30868338 Eh
Potential Energy -2464.17577064 Eh
Kinetic Energy 1229.29577219 Eh
Virial Ratio 2.00454262
Dispersion correction -0.036749377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.05873 19.28693 0.22819
y -9.28071 9.53149 0.25078
z 28.00295 -28.32965 -0.32669
μ [Debye] 1.19678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87999845 Eh
Final Single Point Energy -1234.91674783
CPCM Dielectric -0.03314309 Eh
Nuclear Repulsion 2815.69524803 Eh
Dispersion correction -0.036749377 Eh

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