GENERAL INFO

Title: Acequinocyl_CONF250_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345103
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 C27 1.359050
O1 C17 1.367016
O2 C18 1.214355
O3 C22 1.214035
O4 C27 1.201306
C5 C7 1.528019
C5 H30 1.094254
C5 H29 1.095956
C5 C6 1.524771
C6 H32 1.095285
C6 C8 1.522646
C6 H31 1.094865
C7 H34 1.093777
C7 H33 1.094316
C7 C9 1.526667
C8 C10 1.523426
C8 H35 1.095426
C8 H36 1.095577
C9 H37 1.093834
C9 H38 1.094541
C9 C11 1.524814
C10 C12 1.522190
C10 H40 1.095759
C10 H39 1.095883
C11 H42 1.093548
C11 H41 1.091159
C11 C13 1.538951
C12 H44 1.095448
C12 C14 1.523148
C12 H43 1.095492
C13 C15 1.498900
C13 H45 1.091777
C13 H46 1.088457
C14 H47 1.095820
C14 C16 1.522982
C14 H48 1.095857
C15 C17 1.338166
C15 C18 1.488791
C16 H49 1.094287
C16 C21 1.520999
C16 H50 1.094267
C17 C22 1.481743
C18 C19 1.481125
C19 C23 1.388596
C19 C20 1.395981
C20 C24 1.388809
C20 C22 1.472027
C21 H53 1.091676
C21 H51 1.091763
C21 H52 1.090761
C23 H54 1.081174
C23 C25 1.387112
C24 C26 1.386613
C24 H55 1.081465
C25 C26 1.388094
C25 H56 1.081686
C26 H57 1.081447
C27 C28 1.486779
C28 H60 1.091791
C28 H59 1.088701
C28 H58 1.085999

Solvation input

CPCM Dielectric -0.03240348Eh

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 -1234.88304258 Eh
Nuclear Repulsion 2697.48426002 Eh
Electronic Energy -3932.36730260 Eh
One Electron Energy -7041.14922018 Eh
Two Electron Energy 3108.78191757 Eh
Potential Energy -2464.17800931 Eh
Kinetic Energy 1229.29496673 Eh
Virial Ratio 2.00454576
Dispersion correction -0.033268610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.12917 29.21523 0.08605
y 2.69632 -2.49155 0.20476
z 38.05412 -38.12847 -0.07434
μ [Debye] 0.59534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88304258 Eh
Final Single Point Energy -1234.91631119
CPCM Dielectric -0.03240348 Eh
Nuclear Repulsion 2697.48426002 Eh
Dispersion correction -0.033268610 Eh

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