GENERAL INFO

Title: Acequinocyl_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345040
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 1.368538
O1 C27 1.356729
O2 C18 1.214460
O3 C22 1.214863
O4 C27 1.201290
C5 H30 1.095786
C5 C6 1.526392
C5 H29 1.095322
C5 C7 1.522515
C6 H31 1.093349
C6 C8 1.530768
C6 H32 1.095620
C7 C9 1.526209
C7 H33 1.091561
C7 H34 1.095490
C8 H36 1.096591
C8 H35 1.094700
C8 C10 1.526508
C9 H37 1.094529
C9 C11 1.527063
C9 H38 1.093684
C10 C12 1.523292
C10 H40 1.095572
C10 H39 1.093005
C11 H42 1.091945
C11 C13 1.537370
C11 H41 1.093459
C12 H43 1.095330
C12 H44 1.095445
C12 C14 1.521940
C13 H45 1.090459
C13 H46 1.090035
C13 C15 1.497233
C14 C16 1.522754
C14 H48 1.095618
C14 H47 1.095056
C15 C18 1.489317
C15 C17 1.338199
C16 H50 1.094070
C16 C21 1.520721
C16 H49 1.094621
C17 C22 1.478954
C18 C19 1.481662
C19 C23 1.389051
C19 C20 1.396650
C20 C24 1.388731
C20 C22 1.471590
C21 H52 1.092322
C21 H51 1.090737
C21 H53 1.091786
C23 C25 1.386868
C23 H54 1.081400
C24 C26 1.386164
C24 H55 1.081657
C25 C26 1.388144
C25 H56 1.081465
C26 H57 1.081427
C27 C28 1.487611
C28 H59 1.085933
C28 H58 1.092127
C28 H60 1.088587

Solvation input

CPCM Dielectric -0.03282281Eh

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 -1234.88009188 Eh
Nuclear Repulsion 2867.32427035 Eh
Electronic Energy -4102.20436223 Eh
One Electron Energy -7381.55378831 Eh
Two Electron Energy 3279.34942608 Eh
Potential Energy -2464.18439395 Eh
Kinetic Energy 1229.30430207 Eh
Virial Ratio 2.00453573
Dispersion correction -0.038686483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.44779 13.61695 0.16916
y -8.97277 9.21765 0.24488
z 24.85744 -25.26731 -0.40987
μ [Debye] 1.28749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88009188 Eh
Final Single Point Energy -1234.91877837
CPCM Dielectric -0.03282281 Eh
Nuclear Repulsion 2867.32427035 Eh
Dispersion correction -0.038686483 Eh

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