GENERAL INFO

Title: Acequinocyl_CONF232_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345108
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 1.367095
O1 C27 1.357670
O2 C18 1.214605
O3 C22 1.213625
O4 C27 1.200521
C5 H29 1.093846
C5 C6 1.527167
C5 H30 1.094268
C5 C7 1.530533
C6 H32 1.094331
C6 C8 1.523584
C6 H31 1.094681
C7 C9 1.525387
C7 H34 1.093606
C7 H33 1.094349
C8 H35 1.095540
C8 H36 1.095055
C8 C10 1.524066
C9 H38 1.093744
C9 H37 1.092758
C9 C11 1.523762
C10 C12 1.522864
C10 H40 1.095567
C10 H39 1.096655
C11 H42 1.093215
C11 C13 1.537380
C11 H41 1.092855
C12 H44 1.095410
C12 C14 1.523195
C12 H43 1.095892
C13 H46 1.090351
C13 H45 1.090187
C13 C15 1.496491
C14 H48 1.095410
C14 H47 1.095264
C14 C16 1.522633
C15 C18 1.487928
C15 C17 1.339215
C16 C21 1.520887
C16 H49 1.094799
C16 H50 1.094273
C17 C22 1.481871
C18 C19 1.480817
C19 C23 1.388889
C19 C20 1.396184
C20 C24 1.388947
C20 C22 1.473460
C21 H53 1.091654
C21 H51 1.090719
C21 H52 1.092111
C23 H54 1.081305
C23 C25 1.387007
C24 H55 1.081468
C24 C26 1.386712
C25 C26 1.388389
C25 H56 1.081616
C26 H57 1.081604
C27 C28 1.487186
C28 H58 1.091803
C28 H60 1.088413
C28 H59 1.086012

Solvation input

CPCM Dielectric -0.03384678Eh

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 -1234.88224749 Eh
Nuclear Repulsion 2800.63266024 Eh
Electronic Energy -4035.51490772 Eh
One Electron Energy -7247.46014172 Eh
Two Electron Energy 3211.94523400 Eh
Potential Energy -2464.17889264 Eh
Kinetic Energy 1229.29664515 Eh
Virial Ratio 2.00454374
Dispersion correction -0.036648850 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.60546 19.72467 0.11920
y 0.72361 -0.56142 0.16220
z 32.48931 -32.53624 -0.04693
μ [Debye] 0.52536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88224749 Eh
Final Single Point Energy -1234.91889634
CPCM Dielectric -0.03384678 Eh
Nuclear Repulsion 2800.63266024 Eh
Dispersion correction -0.036648850 Eh

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