GENERAL INFO

Title: Acequinocyl_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345130
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 1.358875
O1 C17 1.365808
O2 C18 1.214507
O3 C22 1.213832
O4 C27 1.200405
C5 H30 1.094746
C5 C6 1.527658
C5 C7 1.528875
C5 H29 1.094696
C6 H32 1.094864
C6 C8 1.523967
C6 H31 1.094462
C7 H34 1.092871
C7 H33 1.094820
C7 C9 1.525567
C8 H36 1.093652
C8 C10 1.523048
C8 H35 1.095678
C9 H37 1.094555
C9 H38 1.095007
C9 C11 1.525785
C10 H39 1.095958
C10 H40 1.095571
C10 C12 1.523040
C11 H41 1.091388
C11 H42 1.093548
C11 C13 1.536075
C12 H44 1.095375
C12 H43 1.095800
C12 C14 1.522644
C13 C15 1.498345
C13 H45 1.091302
C13 H46 1.088891
C14 C16 1.523185
C14 H47 1.096026
C14 H48 1.095511
C15 C18 1.487172
C15 C17 1.338979
C16 H50 1.094292
C16 H49 1.094311
C16 C21 1.520825
C17 C22 1.481829
C18 C19 1.480734
C19 C20 1.395828
C19 C23 1.388942
C20 C24 1.388738
C20 C22 1.472182
C21 H51 1.090777
C21 H52 1.091851
C21 H53 1.091615
C23 H54 1.081435
C23 C25 1.386966
C24 H55 1.081452
C24 C26 1.386154
C25 C26 1.388081
C25 H56 1.081843
C26 H57 1.081428
C27 C28 1.487548
C28 H58 1.091850
C28 H60 1.088730
C28 H59 1.085964

Solvation input

CPCM Dielectric -0.03267365Eh

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 -1234.88319629 Eh
Nuclear Repulsion 2702.24368160 Eh
Electronic Energy -3937.12687789 Eh
One Electron Energy -7050.51647607 Eh
Two Electron Energy 3113.38959817 Eh
Potential Energy -2464.17735605 Eh
Kinetic Energy 1229.29415976 Eh
Virial Ratio 2.00454654
Dispersion correction -0.032952494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.61194 21.66968 0.05774
y 9.92401 -9.55233 0.37168
z 39.83338 -39.99494 -0.16156
μ [Debye] 1.04054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88319629 Eh
Final Single Point Energy -1234.91614879
CPCM Dielectric -0.03267365 Eh
Nuclear Repulsion 2702.2436816 Eh
Dispersion correction -0.032952494 Eh

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