GENERAL INFO

Title: Acequinocyl_CONF436_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345065
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 1.359098
O1 C17 1.365229
O2 C18 1.214657
O3 C22 1.214080
O4 C27 1.200250
C5 H29 1.094607
C5 C6 1.526349
C5 H30 1.094492
C5 C7 1.527193
C6 H32 1.094596
C6 H31 1.093432
C6 C8 1.524932
C7 H33 1.094544
C7 H34 1.094535
C7 C9 1.523669
C8 C10 1.526137
C8 H36 1.094568
C8 H35 1.094881
C9 C11 1.521787
C9 H38 1.095104
C9 H37 1.094778
C10 C12 1.524458
C10 H39 1.094432
C10 H40 1.095874
C11 C13 1.533447
C11 H41 1.093048
C11 H42 1.093397
C12 C14 1.522077
C12 H43 1.096204
C12 H44 1.094804
C13 C15 1.498393
C13 H46 1.089874
C13 H45 1.092325
C14 H47 1.095766
C14 C16 1.521820
C14 H48 1.095591
C15 C18 1.487415
C15 C17 1.338150
C16 H50 1.094976
C16 C21 1.519759
C16 H49 1.093803
C17 C22 1.480753
C18 C19 1.482345
C19 C23 1.389089
C19 C20 1.396658
C20 C24 1.388583
C20 C22 1.472477
C21 H52 1.091505
C21 H51 1.091680
C21 H53 1.091885
C23 C25 1.387081
C23 H54 1.081328
C24 C26 1.386247
C24 H55 1.081464
C25 H56 1.081531
C25 C26 1.387906
C26 H57 1.081469
C27 C28 1.486772
C28 H60 1.089199
C28 H58 1.085852
C28 H59 1.091689

Solvation input

CPCM Dielectric -0.03323162Eh

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 -1234.88294693 Eh
Nuclear Repulsion 2755.99814290 Eh
Electronic Energy -3990.88108982 Eh
One Electron Energy -7158.05932811 Eh
Two Electron Energy 3167.17823829 Eh
Potential Energy -2464.19555716 Eh
Kinetic Energy 1229.31261023 Eh
Virial Ratio 2.00453126
Dispersion correction -0.033603825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.56142 12.38829 -0.17312
y -1.48673 1.39637 -0.09036
z 38.26667 -37.74858 0.51810
μ [Debye] 1.40734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88294693 Eh
Final Single Point Energy -1234.91655075
CPCM Dielectric -0.03323162 Eh
Nuclear Repulsion 2755.9981429 Eh
Dispersion correction -0.033603825 Eh

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