GENERAL INFO

Title: Acequinocyl_CONF278_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345099
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 1.368625
O1 C27 1.356037
O2 C18 1.214747
O3 C22 1.213006
O4 C27 1.201478
C5 C7 1.526256
C5 H29 1.094428
C5 H30 1.095541
C5 C6 1.524552
C6 H32 1.092543
C6 H31 1.096453
C6 C8 1.523857
C7 H34 1.094387
C7 C9 1.524388
C7 H33 1.095017
C8 H36 1.094826
C8 C10 1.527160
C8 H35 1.094703
C9 H37 1.091974
C9 H38 1.096450
C9 C11 1.521350
C10 H40 1.094673
C10 H39 1.094621
C10 C12 1.527152
C11 H42 1.092889
C11 C13 1.534817
C11 H41 1.092829
C12 H43 1.094782
C12 H44 1.094458
C12 C14 1.524126
C13 H45 1.091068
C13 C15 1.496236
C13 H46 1.089516
C14 H47 1.096659
C14 H48 1.096083
C14 C16 1.524675
C15 C18 1.488243
C15 C17 1.338805
C16 H50 1.094451
C16 C21 1.521380
C16 H49 1.094918
C17 C22 1.482405
C18 C19 1.481232
C19 C23 1.388700
C19 C20 1.396705
C20 C24 1.388801
C20 C22 1.472529
C21 H51 1.092391
C21 H53 1.090913
C21 H52 1.092399
C23 H54 1.081568
C23 C25 1.386933
C24 C26 1.386109
C24 H55 1.081665
C25 H56 1.081464
C25 C26 1.388340
C26 H57 1.081456
C27 C28 1.487877
C28 H59 1.087410
C28 H58 1.087472
C28 H60 1.091947

Solvation input

CPCM Dielectric -0.03247264Eh

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 -1234.88420587 Eh
Nuclear Repulsion 2708.30988000 Eh
Electronic Energy -3943.19408587 Eh
One Electron Energy -7063.23128027 Eh
Two Electron Energy 3120.03719439 Eh
Potential Energy -2464.17826701 Eh
Kinetic Energy 1229.29406114 Eh
Virial Ratio 2.00454744
Dispersion correction -0.032448053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.34433 14.57708 0.23275
y -43.49617 43.83760 0.34144
z 27.24348 -27.17451 0.06897
μ [Debye] 1.06486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88420587 Eh
Final Single Point Energy -1234.91665392
CPCM Dielectric -0.03247264 Eh
Nuclear Repulsion 2708.30988 Eh
Dispersion correction -0.032448053 Eh

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