GENERAL INFO

Title: Acequinocyl_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345104
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 1.358333
O1 C17 1.365240
O2 C18 1.214691
O3 C22 1.214579
O4 C27 1.199865
C5 C7 1.523266
C5 H30 1.093076
C5 H29 1.095394
C5 C6 1.523301
C6 C8 1.523590
C6 H31 1.095847
C6 H32 1.094953
C7 H33 1.092608
C7 H34 1.094420
C7 C9 1.527476
C8 H36 1.096085
C8 H35 1.094490
C8 C10 1.525977
C9 C11 1.527080
C9 H37 1.094442
C9 H38 1.094275
C10 H39 1.095562
C10 C12 1.523970
C10 H40 1.094687
C11 H42 1.090878
C11 H41 1.092485
C11 C13 1.536526
C12 H44 1.095864
C12 C14 1.522947
C12 H43 1.094241
C13 C15 1.498715
C13 H46 1.092670
C13 H45 1.089311
C14 H48 1.095572
C14 H47 1.095621
C14 C16 1.523128
C15 C17 1.338676
C15 C18 1.488810
C16 H49 1.094475
C16 C21 1.521007
C16 H50 1.094698
C17 C22 1.478803
C18 C19 1.482644
C19 C23 1.389066
C19 C20 1.396353
C20 C24 1.388746
C20 C22 1.471344
C21 H52 1.091709
C21 H51 1.091692
C21 H53 1.090821
C23 H54 1.081328
C23 C25 1.386932
C24 C26 1.385919
C24 H55 1.081633
C25 C26 1.388026
C25 H56 1.081433
C26 H57 1.081549
C27 C28 1.487704
C28 H59 1.085818
C28 H60 1.089146
C28 H58 1.091722

Solvation input

CPCM Dielectric -0.03271773Eh

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 -1234.88154057 Eh
Nuclear Repulsion 2797.15429945 Eh
Electronic Energy -4032.03584002 Eh
One Electron Energy -7240.29561360 Eh
Two Electron Energy 3208.25977358 Eh
Potential Energy -2464.19303947 Eh
Kinetic Energy 1229.31149891 Eh
Virial Ratio 2.00453103
Dispersion correction -0.035915000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.61113 24.30784 -0.30329
y -19.24549 18.76279 -0.48270
z -19.14986 18.32166 -0.82820
μ [Debye] 2.55561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88154057 Eh
Final Single Point Energy -1234.91745557
CPCM Dielectric -0.03271773 Eh
Nuclear Repulsion 2797.15429945 Eh
Dispersion correction -0.035915000 Eh

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