GENERAL INFO

Title: Acequinocyl_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345055
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 1.367508
O1 C27 1.356516
O2 C18 1.214556
O3 C22 1.213768
O4 C27 1.200950
C5 H30 1.094552
C5 H29 1.094484
C5 C7 1.522708
C5 C6 1.525766
C6 C8 1.525534
C6 H32 1.095004
C6 H31 1.095382
C7 C9 1.524745
C7 H33 1.096210
C7 H34 1.092606
C8 C10 1.523322
C8 H36 1.096502
C8 H35 1.094949
C9 C11 1.528153
C9 H37 1.093758
C9 H38 1.095427
C10 H40 1.095695
C10 H39 1.095388
C10 C12 1.522543
C11 H42 1.092111
C11 H41 1.091617
C11 C13 1.537087
C12 C14 1.523272
C12 H43 1.096104
C12 H44 1.094392
C13 C15 1.495656
C13 H46 1.092713
C13 H45 1.088880
C14 H47 1.094360
C14 H48 1.095853
C14 C16 1.526651
C15 C18 1.487945
C15 C17 1.339203
C16 C21 1.522389
C16 H49 1.093208
C16 H50 1.094788
C17 C22 1.481225
C18 C19 1.481238
C19 C20 1.396224
C19 C23 1.389045
C20 C24 1.388952
C20 C22 1.472258
C21 H53 1.090999
C21 H52 1.092117
C21 H51 1.091066
C23 H54 1.081613
C23 C25 1.386910
C24 C26 1.385786
C24 H55 1.081655
C25 H56 1.081647
C25 C26 1.388465
C26 H57 1.081881
C27 C28 1.488004
C28 H58 1.086159
C28 H60 1.092106
C28 H59 1.088879

Solvation input

CPCM Dielectric -0.03300423Eh

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 -1234.88163799 Eh
Nuclear Repulsion 2787.15235149 Eh
Electronic Energy -4022.03398948 Eh
One Electron Energy -7220.81153342 Eh
Two Electron Energy 3198.77754394 Eh
Potential Energy -2464.18574965 Eh
Kinetic Energy 1229.30411166 Eh
Virial Ratio 2.00453714
Dispersion correction -0.035941402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.09193 21.24752 0.15559
y -0.14519 0.36455 0.21935
z 30.32808 -30.57707 -0.24899
μ [Debye] 0.93156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88163799 Eh
Final Single Point Energy -1234.91757939
CPCM Dielectric -0.03300423 Eh
Nuclear Repulsion 2787.15235149 Eh
Dispersion correction -0.035941402 Eh

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