GENERAL INFO

Title: Acequinocyl_CONF483_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345056
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 1.367104
O1 C27 1.356322
O2 C18 1.214824
O3 C22 1.213722
O4 C27 1.200628
C5 H30 1.093313
C5 C6 1.529563
C5 H29 1.095210
C5 C7 1.530500
C6 H31 1.095639
C6 C8 1.527015
C6 H32 1.094922
C7 C9 1.527390
C7 H34 1.094522
C7 H33 1.095008
C8 C10 1.522907
C8 H36 1.095196
C8 H35 1.092820
C9 H37 1.089805
C9 H38 1.093833
C9 C11 1.524301
C10 H40 1.095691
C10 C12 1.522898
C10 H39 1.095639
C11 C13 1.534280
C11 H41 1.092258
C11 H42 1.093193
C12 H43 1.094466
C12 H44 1.096417
C12 C14 1.524980
C13 H45 1.090285
C13 H46 1.089866
C13 C15 1.498052
C14 H48 1.094445
C14 C16 1.525513
C14 H47 1.095942
C15 C17 1.338925
C15 C18 1.488112
C16 H50 1.093233
C16 H49 1.094509
C16 C21 1.522004
C17 C22 1.480360
C18 C19 1.481479
C19 C23 1.389224
C19 C20 1.396329
C20 C24 1.388505
C20 C22 1.472035
C21 H51 1.090645
C21 H53 1.091027
C21 H52 1.092120
C23 H54 1.081420
C23 C25 1.386804
C24 C26 1.385645
C24 H55 1.081420
C25 H56 1.081525
C25 C26 1.388278
C26 H57 1.081572
C27 C28 1.488183
C28 H60 1.088515
C28 H59 1.086117
C28 H58 1.091999

Solvation input

CPCM Dielectric -0.03282004Eh

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 -1234.88004317 Eh
Nuclear Repulsion 2817.52226859 Eh
Electronic Energy -4052.40231176 Eh
One Electron Energy -7281.68389570 Eh
Two Electron Energy 3229.28158394 Eh
Potential Energy -2464.18636616 Eh
Kinetic Energy 1229.30632299 Eh
Virial Ratio 2.00453404
Dispersion correction -0.036856333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.88243 14.07423 0.19180
y -4.98061 5.31176 0.33115
z 29.49571 -30.05620 -0.56048
μ [Debye] 1.72504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88004317 Eh
Final Single Point Energy -1234.9168995
CPCM Dielectric -0.03282004 Eh
Nuclear Repulsion 2817.52226859 Eh
Dispersion correction -0.036856333 Eh

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