GENERAL INFO

Title: Acequinocyl_CONF527_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345050
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 1.365006
O1 C27 1.358549
O2 C18 1.215027
O3 C22 1.214001
O4 C27 1.199981
C5 H29 1.093626
C5 C6 1.527463
C5 H30 1.094158
C5 C7 1.531537
C6 H32 1.095236
C6 C8 1.523360
C6 H31 1.094656
C7 C9 1.526367
C7 H34 1.093421
C7 H33 1.094390
C8 H35 1.095532
C8 H36 1.094578
C8 C10 1.523969
C9 H38 1.093754
C9 H37 1.093593
C9 C11 1.524080
C10 C12 1.523041
C10 H40 1.095471
C10 H39 1.096195
C11 H42 1.092993
C11 C13 1.536043
C11 H41 1.091488
C12 H44 1.095945
C12 C14 1.523857
C12 H43 1.094510
C13 H46 1.089425
C13 H45 1.091173
C13 C15 1.498390
C14 H48 1.094494
C14 H47 1.095809
C14 C16 1.525858
C15 C17 1.338474
C15 C18 1.487062
C16 H50 1.093330
C16 C21 1.521845
C16 H49 1.094482
C17 C22 1.480610
C18 C19 1.482327
C19 C23 1.389160
C19 C20 1.396503
C20 C24 1.388714
C20 C22 1.471802
C21 H52 1.090746
C21 H51 1.090960
C21 H53 1.092286
C23 C25 1.386879
C23 H54 1.081357
C24 H55 1.081539
C24 C26 1.385928
C25 H56 1.081490
C25 C26 1.388185
C26 H57 1.081427
C27 C28 1.487346
C28 H59 1.088953
C28 H60 1.085900
C28 H58 1.091839

Solvation input

CPCM Dielectric -0.03418810Eh

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 -1234.88122174 Eh
Nuclear Repulsion 2796.55610075 Eh
Electronic Energy -4031.43732249 Eh
One Electron Energy -7238.79804392 Eh
Two Electron Energy 3207.36072143 Eh
Potential Energy -2464.18779603 Eh
Kinetic Energy 1229.30657429 Eh
Virial Ratio 2.00453479
Dispersion correction -0.035753312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.13501 16.64785 -0.48716
y 1.85758 -1.94450 -0.08693
z 35.13642 -34.06427 1.07215
μ [Debye] 3.00146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88122174 Eh
Final Single Point Energy -1234.91697505
CPCM Dielectric -0.0341881 Eh
Nuclear Repulsion 2796.55610075 Eh
Dispersion correction -0.035753312 Eh

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