GENERAL INFO

Title: Acequinocyl_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345052
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 1.366189
O1 C27 1.357228
O2 C18 1.214821
O3 C22 1.213838
O4 C27 1.200405
C5 H29 1.094940
C5 H30 1.095131
C5 C6 1.527566
C5 C7 1.524180
C6 H32 1.095916
C6 C8 1.523952
C6 H31 1.094239
C7 C9 1.524598
C7 H34 1.095047
C7 H33 1.090512
C8 H35 1.095523
C8 H36 1.094198
C8 C10 1.522990
C9 H37 1.094836
C9 H38 1.094495
C9 C11 1.524704
C10 C12 1.522378
C10 H39 1.095529
C10 H40 1.095523
C11 H41 1.092297
C11 H42 1.090010
C11 C13 1.536999
C12 C14 1.522009
C12 H43 1.096201
C12 H44 1.094830
C13 C15 1.498266
C13 H46 1.093836
C13 H45 1.089790
C14 H47 1.095491
C14 C16 1.523376
C14 H48 1.095544
C15 C18 1.488192
C15 C17 1.341584
C16 H49 1.094316
C16 C21 1.520690
C16 H50 1.094475
C17 C22 1.483683
C18 C19 1.480386
C19 C23 1.388218
C19 C20 1.395032
C20 C24 1.388486
C20 C22 1.471461
C21 H51 1.091696
C21 H53 1.090795
C21 H52 1.091714
C23 C25 1.387266
C23 H54 1.081383
C24 C26 1.386456
C24 H55 1.081523
C25 H56 1.081504
C25 C26 1.388080
C26 H57 1.081512
C27 C28 1.487984
C28 H58 1.088340
C28 H59 1.092048
C28 H60 1.086111

Solvation input

CPCM Dielectric -0.03256616Eh

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 -1234.88075563 Eh
Nuclear Repulsion 2802.58167109 Eh
Electronic Energy -4037.46242672 Eh
One Electron Energy -7251.71890097 Eh
Two Electron Energy 3214.25647425 Eh
Potential Energy -2464.18684820 Eh
Kinetic Energy 1229.30609258 Eh
Virial Ratio 2.00453480
Dispersion correction -0.035996752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.92114 20.20574 0.28460
y -8.60125 8.87422 0.27298
z 26.67691 -26.94927 -0.27236
μ [Debye] 1.21820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88075563 Eh
Final Single Point Energy -1234.91675238
CPCM Dielectric -0.03256616 Eh
Nuclear Repulsion 2802.58167109 Eh
Dispersion correction -0.035996752 Eh

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