GENERAL INFO

Title: Acequinocyl_CONF213_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345116
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 1.366897
O1 C27 1.358896
O2 C18 1.214846
O3 C22 1.214672
O4 C27 1.200383
C5 C6 1.527200
C5 H30 1.094947
C5 H29 1.095936
C5 C7 1.522581
C6 H31 1.095654
C6 H32 1.094565
C6 C8 1.525568
C7 H34 1.090284
C7 H33 1.095633
C7 C9 1.527152
C8 H36 1.096564
C8 C10 1.523077
C8 H35 1.094354
C9 H38 1.094247
C9 H37 1.093486
C9 C11 1.529853
C10 C12 1.523515
C10 H40 1.095663
C10 H39 1.095461
C11 H42 1.093916
C11 H41 1.092241
C11 C13 1.539141
C12 H44 1.096556
C12 H43 1.094141
C12 C14 1.523529
C13 H45 1.089540
C13 H46 1.091299
C13 C15 1.496142
C14 H48 1.094847
C14 C16 1.526084
C14 H47 1.095678
C15 C17 1.338236
C15 C18 1.488615
C16 H50 1.093333
C16 C21 1.521749
C16 H49 1.094488
C17 C22 1.479348
C18 C19 1.480784
C19 C20 1.396645
C19 C23 1.389141
C20 C24 1.388726
C20 C22 1.472570
C21 H53 1.090933
C21 H52 1.090779
C21 H51 1.092062
C23 C25 1.386600
C23 H54 1.081416
C24 C26 1.386415
C24 H55 1.081503
C25 H56 1.081417
C25 C26 1.387792
C26 H57 1.081565
C27 C28 1.487067
C28 H60 1.088889
C28 H59 1.085873
C28 H58 1.091635

Solvation input

CPCM Dielectric -0.03330193Eh

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 -1234.88035905 Eh
Nuclear Repulsion 2772.31914609 Eh
Electronic Energy -4007.19950515 Eh
One Electron Energy -7190.57119795 Eh
Two Electron Energy 3183.37169280 Eh
Potential Energy -2464.18606957 Eh
Kinetic Energy 1229.30571052 Eh
Virial Ratio 2.00453479
Dispersion correction -0.035316990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.56769 20.33576 -0.23193
y 30.87071 -29.89388 0.97683
z -7.46491 7.11402 -0.35089
μ [Debye] 2.70329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88035905 Eh
Final Single Point Energy -1234.91567604
CPCM Dielectric -0.03330193 Eh
Nuclear Repulsion 2772.31914609 Eh
Dispersion correction -0.035316990 Eh

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