GENERAL INFO

Title: Acequinocyl_CONF339_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345080
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 1.367843
O1 C27 1.356123
O2 C18 1.214625
O3 C22 1.214222
O4 C27 1.200539
C5 C7 1.529024
C5 H29 1.093123
C5 C6 1.532259
C5 H30 1.094901
C6 C8 1.527312
C6 H32 1.095950
C6 H31 1.094573
C7 H34 1.095017
C7 H33 1.094217
C7 C9 1.525631
C8 H36 1.094189
C8 H35 1.093969
C8 C10 1.524645
C9 C11 1.522884
C9 H38 1.091451
C9 H37 1.094081
C10 C12 1.524625
C10 H39 1.094681
C10 H40 1.095763
C11 H41 1.093184
C11 C13 1.535625
C11 H42 1.092175
C12 C14 1.525522
C12 H43 1.094711
C12 H44 1.095897
C13 H45 1.090347
C13 H46 1.089562
C13 C15 1.496554
C14 C16 1.523857
C14 H47 1.095886
C14 H48 1.094306
C15 C17 1.338275
C15 C18 1.486522
C16 H50 1.093407
C16 C21 1.520639
C16 H49 1.094016
C17 C22 1.479552
C18 C19 1.481318
C19 C20 1.396918
C19 C23 1.388610
C20 C22 1.472462
C20 C24 1.388273
C21 H52 1.091777
C21 H53 1.090747
C21 H51 1.091842
C23 C25 1.387086
C23 H54 1.081466
C24 C26 1.386324
C24 H55 1.081662
C25 C26 1.387639
C25 H56 1.081467
C26 H57 1.081455
C27 C28 1.488267
C28 H60 1.089005
C28 H58 1.085974
C28 H59 1.092145

Solvation input

CPCM Dielectric -0.03314700Eh

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 -1234.88004328 Eh
Nuclear Repulsion 2852.00740369 Eh
Electronic Energy -4086.88744697 Eh
One Electron Energy -7350.82481459 Eh
Two Electron Energy 3263.93736762 Eh
Potential Energy -2464.18990061 Eh
Kinetic Energy 1229.30985733 Eh
Virial Ratio 2.00453115
Dispersion correction -0.037803394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.33654 3.48157 0.14503
y -25.52273 25.97241 0.44969
z -18.94890 19.18131 0.23241
μ [Debye] 1.33841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88004328 Eh
Final Single Point Energy -1234.91784668
CPCM Dielectric -0.033147 Eh
Nuclear Repulsion 2852.00740369 Eh
Dispersion correction -0.037803394 Eh

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