GENERAL INFO

Title: Acequinocyl_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345136
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 1.356486
O1 C17 1.365315
O2 C18 1.214918
O3 C22 1.213632
O4 C27 1.200332
C5 H30 1.094423
C5 H29 1.094342
C5 C7 1.528342
C5 C6 1.525741
C6 H31 1.094955
C6 C8 1.523093
C6 H32 1.095786
C7 C9 1.526965
C7 H34 1.094270
C7 H33 1.094651
C8 C10 1.523369
C8 H36 1.095742
C8 H35 1.095250
C9 H37 1.090756
C9 H38 1.092818
C9 C11 1.530577
C10 H40 1.095777
C10 H39 1.095874
C10 C12 1.525587
C11 C13 1.535879
C11 H41 1.091944
C11 H42 1.092165
C12 C14 1.525294
C12 H44 1.095613
C12 H43 1.094846
C13 H45 1.090824
C13 H46 1.090032
C13 C15 1.498825
C14 H48 1.095874
C14 H47 1.094945
C14 C16 1.522736
C15 C18 1.487966
C15 C17 1.340315
C16 C21 1.521029
C16 H50 1.093488
C16 H49 1.094706
C17 C22 1.481492
C18 C19 1.481392
C19 C23 1.388921
C19 C20 1.396340
C20 C22 1.472522
C20 C24 1.388948
C21 H52 1.091714
C21 H51 1.091701
C21 H53 1.091005
C23 H54 1.081252
C23 C25 1.386805
C24 C26 1.386108
C24 H55 1.081497
C25 H56 1.081516
C25 C26 1.387901
C26 H57 1.081219
C27 C28 1.487895
C28 H59 1.088478
C28 H58 1.086203
C28 H60 1.092207

Solvation input

CPCM Dielectric -0.03319144Eh

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 -1234.88094434 Eh
Nuclear Repulsion 2800.44162287 Eh
Electronic Energy -4035.32256720 Eh
One Electron Energy -7247.28647092 Eh
Two Electron Energy 3211.96390371 Eh
Potential Energy -2464.17447882 Eh
Kinetic Energy 1229.29353449 Eh
Virial Ratio 2.00454522
Dispersion correction -0.036115432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.40865 19.59694 0.18828
y -2.49874 2.75198 0.25324
z 29.23360 -29.60019 -0.36660
μ [Debye] 1.22949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88094434 Eh
Final Single Point Energy -1234.91705977
CPCM Dielectric -0.03319144 Eh
Nuclear Repulsion 2800.44162287 Eh
Dispersion correction -0.036115432 Eh

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