GENERAL INFO

Title: Acequinocyl_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345049
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 1.357775
O1 C17 1.366877
O2 C18 1.215025
O3 C22 1.214372
O4 C27 1.200164
C5 C7 1.528458
C5 C6 1.523674
C5 H29 1.094255
C5 H30 1.095828
C6 H31 1.095760
C6 H32 1.094487
C6 C8 1.522575
C7 H33 1.094319
C7 H34 1.094456
C7 C9 1.527612
C8 H35 1.095560
C8 H36 1.095988
C8 C10 1.522686
C9 C11 1.534939
C9 H37 1.092263
C9 H38 1.091743
C10 H39 1.095821
C10 H40 1.095697
C10 C12 1.522253
C11 H42 1.091439
C11 H41 1.091571
C11 C13 1.534862
C12 C14 1.524416
C12 H43 1.096125
C12 H44 1.094461
C13 C15 1.499671
C13 H46 1.092028
C13 H45 1.089492
C14 H48 1.095510
C14 C16 1.524917
C14 H47 1.094897
C15 C17 1.338865
C15 C18 1.487995
C16 C21 1.522141
C16 H49 1.093368
C16 H50 1.094913
C17 C22 1.479497
C18 C19 1.483069
C19 C20 1.396820
C19 C23 1.389324
C20 C24 1.388990
C20 C22 1.471954
C21 H53 1.091987
C21 H52 1.090851
C21 H51 1.090763
C23 C25 1.386880
C23 H54 1.081304
C24 H55 1.081482
C24 C26 1.385971
C25 H56 1.081470
C25 C26 1.388091
C26 H57 1.081610
C27 C28 1.487592
C28 H58 1.085784
C28 H59 1.089475
C28 H60 1.091007

Solvation input

CPCM Dielectric -0.03411318Eh

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 -1234.88130005 Eh
Nuclear Repulsion 2794.43284457 Eh
Electronic Energy -4029.31414462 Eh
One Electron Energy -7234.51153069 Eh
Two Electron Energy 3205.19738607 Eh
Potential Energy -2464.17703381 Eh
Kinetic Energy 1229.29573376 Eh
Virial Ratio 2.00454371
Dispersion correction -0.036898976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.09798 18.89754 -0.20045
y 16.83347 -16.32434 0.50913
z -28.15773 27.28667 -0.87106
μ [Debye] 2.61464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88130005 Eh
Final Single Point Energy -1234.91819903
CPCM Dielectric -0.03411318 Eh
Nuclear Repulsion 2794.43284457 Eh
Dispersion correction -0.036898976 Eh

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