GENERAL INFO

Title: Acequinocyl_CONF223_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345112
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 1.366317
O1 C27 1.359625
O2 C18 1.214592
O3 C22 1.214054
O4 C27 1.201153
C5 H30 1.094513
C5 C6 1.525308
C5 C7 1.527041
C5 H29 1.096034
C6 H32 1.095777
C6 C8 1.522960
C6 H31 1.093443
C7 H34 1.093593
C7 H33 1.094611
C7 C9 1.525464
C8 C10 1.526013
C8 H36 1.094774
C8 H35 1.095787
C9 C11 1.524611
C9 H38 1.094082
C9 H37 1.093947
C10 H40 1.096203
C10 H39 1.094901
C10 C12 1.525361
C11 H41 1.091249
C11 H42 1.093552
C11 C13 1.538375
C12 H44 1.095623
C12 H43 1.095020
C12 C14 1.523961
C13 C15 1.499424
C13 H46 1.088278
C13 H45 1.092079
C14 H48 1.094865
C14 H47 1.095951
C14 C16 1.525193
C15 C17 1.338468
C15 C18 1.489378
C16 C21 1.521977
C16 H49 1.094618
C16 H50 1.093541
C17 C22 1.481494
C18 C19 1.481577
C19 C23 1.389307
C19 C20 1.396169
C20 C24 1.389272
C20 C22 1.471875
C21 H51 1.092078
C21 H53 1.090777
C21 H52 1.090910
C23 C25 1.387157
C23 H54 1.081229
C24 C26 1.386121
C24 H55 1.081428
C25 H56 1.081532
C25 C26 1.388252
C26 H57 1.081508
C27 C28 1.486640
C28 H60 1.085851
C28 H58 1.088657
C28 H59 1.091852

Solvation input

CPCM Dielectric -0.03247071Eh

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 -1234.88142211 Eh
Nuclear Repulsion 2796.52203527 Eh
Electronic Energy -4031.40345737 Eh
One Electron Energy -7239.30523689 Eh
Two Electron Energy 3207.90177952 Eh
Potential Energy -2464.17144129 Eh
Kinetic Energy 1229.29001918 Eh
Virial Ratio 2.00454848
Dispersion correction -0.036507181 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37030 18.46652 0.09622
y -3.52708 3.80688 0.27980
z 32.94635 -33.19006 -0.24371
μ [Debye] 0.97436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88142211 Eh
Final Single Point Energy -1234.91792929
CPCM Dielectric -0.03247071 Eh
Nuclear Repulsion 2796.52203527 Eh
Dispersion correction -0.036507181 Eh

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