GENERAL INFO

Title: Acequinocyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345146
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 1.357729
O1 C17 1.367263
O2 C18 1.214618
O3 C22 1.214649
O4 C27 1.199512
C5 H29 1.095798
C5 C6 1.526312
C5 H30 1.094707
C5 C7 1.522311
C6 H31 1.095546
C6 C8 1.525409
C6 H32 1.094528
C7 C9 1.527477
C7 H33 1.095587
C7 H34 1.091037
C8 H36 1.096743
C8 C10 1.524616
C8 H35 1.093225
C9 H38 1.093805
C9 C11 1.529548
C9 H37 1.092838
C10 C12 1.525979
C10 H40 1.095712
C10 H39 1.094469
C11 H42 1.093284
C11 H41 1.091562
C11 C13 1.538946
C12 H44 1.095860
C12 C14 1.523452
C12 H43 1.094543
C13 H46 1.090980
C13 H45 1.089709
C13 C15 1.496371
C14 H48 1.094658
C14 H47 1.096008
C14 C16 1.522861
C15 C18 1.488833
C15 C17 1.338001
C16 H50 1.094566
C16 C21 1.520681
C16 H49 1.094090
C17 C22 1.478276
C18 C19 1.480815
C19 C23 1.389048
C19 C20 1.396430
C20 C24 1.388790
C20 C22 1.472307
C21 H51 1.091879
C21 H53 1.090543
C21 H52 1.091518
C23 C25 1.386447
C23 H54 1.081258
C24 C26 1.386096
C24 H55 1.081724
C25 C26 1.388186
C25 H56 1.081562
C26 H57 1.081370
C27 C28 1.487807
C28 H60 1.089252
C28 H59 1.085842
C28 H58 1.091912

Solvation input

CPCM Dielectric -0.03317619Eh

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 -1234.88135399 Eh
Nuclear Repulsion 2820.54000938 Eh
Electronic Energy -4055.42136336 Eh
One Electron Energy -7287.03362482 Eh
Two Electron Energy 3231.61226145 Eh
Potential Energy -2464.20101548 Eh
Kinetic Energy 1229.31966149 Eh
Virial Ratio 2.00452420
Dispersion correction -0.037146151 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.91896 14.71893 -0.20003
y 27.81885 -26.76636 1.05248
z -13.74024 13.30281 -0.43743
μ [Debye] 2.94133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88135399 Eh
Final Single Point Energy -1234.91850014
CPCM Dielectric -0.03317619 Eh
Nuclear Repulsion 2820.54000938 Eh
Dispersion correction -0.037146151 Eh

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