GENERAL INFO

Title: Acequinocyl_CONF338_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345081
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 1.368409
O1 C27 1.356383
O2 C18 1.214589
O3 C22 1.214286
O4 C27 1.200905
C5 C7 1.528889
C5 H29 1.093136
C5 C6 1.532551
C5 H30 1.094976
C6 H32 1.095934
C6 C8 1.526925
C6 H31 1.094570
C7 H34 1.095151
C7 H33 1.094253
C7 C9 1.526360
C8 H36 1.094329
C8 H35 1.093731
C8 C10 1.524477
C9 C11 1.522908
C9 H38 1.091512
C9 H37 1.093986
C10 C12 1.524938
C10 H39 1.094786
C10 H40 1.095839
C11 H41 1.093380
C11 C13 1.535138
C11 H42 1.092286
C12 C14 1.525503
C12 H43 1.094881
C12 H44 1.096168
C13 H45 1.090498
C13 H46 1.089851
C13 C15 1.496801
C14 C16 1.523466
C14 H47 1.096177
C14 H48 1.094484
C15 C17 1.338249
C15 C18 1.487306
C16 H50 1.093827
C16 C21 1.520597
C16 H49 1.094135
C17 C22 1.479595
C18 C19 1.482103
C19 C20 1.396810
C19 C23 1.388952
C20 C22 1.471613
C20 C24 1.388549
C21 H51 1.091835
C21 H52 1.090766
C21 H53 1.091893
C23 C25 1.387078
C23 H54 1.081374
C24 C26 1.386025
C24 H55 1.081689
C25 C26 1.387856
C25 H56 1.081435
C26 H57 1.081460
C27 C28 1.487507
C28 H59 1.086027
C28 H58 1.088500
C28 H60 1.092057

Solvation input

CPCM Dielectric -0.03285522Eh

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 -1234.88004889 Eh
Nuclear Repulsion 2848.93908434 Eh
Electronic Energy -4083.81913322 Eh
One Electron Energy -7344.75304352 Eh
Two Electron Energy 3260.93391029 Eh
Potential Energy -2464.18341649 Eh
Kinetic Energy 1229.30336760 Eh
Virial Ratio 2.00453646
Dispersion correction -0.037544611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.55410 3.63436 0.08025
y -25.97964 26.45846 0.47882
z -18.69662 18.97584 0.27922
μ [Debye] 1.42357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88004889 Eh
Final Single Point Energy -1234.9175935
CPCM Dielectric -0.03285522 Eh
Nuclear Repulsion 2848.93908434 Eh
Dispersion correction -0.037544611 Eh

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