GENERAL INFO

Title: Acequinocyl_CONF198_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345119
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 1.366562
O1 C27 1.356240
O2 C18 1.214695
O3 C22 1.213594
O4 C27 1.200500
C5 H30 1.094188
C5 C7 1.529243
C5 H29 1.094186
C5 C6 1.529014
C6 C8 1.525902
C6 H32 1.094474
C6 H31 1.093760
C7 C9 1.524300
C7 H33 1.094502
C7 H34 1.094335
C8 C10 1.525060
C8 H35 1.095115
C8 H36 1.094524
C9 H37 1.091816
C9 H38 1.095030
C9 C11 1.523324
C10 H40 1.094744
C10 H39 1.095542
C10 C12 1.525421
C11 C13 1.536203
C11 H42 1.092531
C11 H41 1.092202
C12 H43 1.095953
C12 H44 1.094795
C12 C14 1.523089
C13 H46 1.089221
C13 H45 1.092049
C13 C15 1.497551
C14 H47 1.094476
C14 H48 1.095942
C14 C16 1.523592
C15 C17 1.339643
C15 C18 1.488282
C16 H50 1.094491
C16 H49 1.094640
C16 C21 1.521129
C17 C22 1.483579
C18 C19 1.481387
C19 C20 1.396235
C19 C23 1.388879
C20 C22 1.472926
C20 C24 1.389037
C21 H52 1.090819
C21 H51 1.091746
C21 H53 1.091670
C23 C25 1.387204
C23 H54 1.081405
C24 H55 1.081523
C24 C26 1.386513
C25 C26 1.388144
C25 H56 1.081486
C26 H57 1.081401
C27 C28 1.487563
C28 H58 1.092076
C28 H59 1.088571
C28 H60 1.086204

Solvation input

CPCM Dielectric -0.03262365Eh

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 -1234.88229690 Eh
Nuclear Repulsion 2801.65389975 Eh
Electronic Energy -4036.53619665 Eh
One Electron Energy -7249.79616784 Eh
Two Electron Energy 3213.25997120 Eh
Potential Energy -2464.17429092 Eh
Kinetic Energy 1229.29199402 Eh
Virial Ratio 2.00454758
Dispersion correction -0.035572963 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.83103 25.00839 0.17735
y -28.73350 28.84906 0.11556
z 12.01251 -12.32503 -0.31252
μ [Debye] 0.95942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8822969 Eh
Final Single Point Energy -1234.91786986
CPCM Dielectric -0.03262365 Eh
Nuclear Repulsion 2801.65389975 Eh
Dispersion correction -0.035572963 Eh

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