GENERAL INFO

Title: Acequinocyl_CONF193_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345121
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 1.367291
O1 C27 1.358831
O2 C18 1.214532
O3 C22 1.213725
O4 C27 1.200491
C5 H30 1.093881
C5 C6 1.524389
C5 C7 1.528383
C5 H29 1.095846
C6 H31 1.095270
C6 H32 1.095442
C6 C8 1.522038
C7 H34 1.093915
C7 H33 1.093647
C7 C9 1.527117
C8 H36 1.095496
C8 H35 1.095317
C8 C10 1.522955
C9 H37 1.093670
C9 H38 1.093257
C9 C11 1.524269
C10 H40 1.094967
C10 C12 1.522956
C10 H39 1.095643
C11 H41 1.091303
C11 H42 1.093296
C11 C13 1.539493
C12 H44 1.095536
C12 H43 1.094458
C12 C14 1.526458
C13 C15 1.500695
C13 H46 1.088086
C13 H45 1.092328
C14 H48 1.096394
C14 H47 1.094522
C14 C16 1.524021
C15 C17 1.338461
C15 C18 1.490199
C16 C21 1.520996
C16 H49 1.094434
C16 H50 1.093075
C17 C22 1.481900
C18 C19 1.481694
C19 C23 1.388843
C19 C20 1.395672
C20 C24 1.388998
C20 C22 1.471727
C21 H53 1.092207
C21 H52 1.091958
C21 H51 1.090790
C23 H54 1.081381
C23 C25 1.386955
C24 H55 1.081537
C24 C26 1.386328
C25 C26 1.388097
C25 H56 1.081770
C26 H57 1.081850
C27 C28 1.487614
C28 H58 1.088734
C28 H60 1.085979
C28 H59 1.092062

Solvation input

CPCM Dielectric -0.03242158Eh

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 -1234.88149402 Eh
Nuclear Repulsion 2776.52645835 Eh
Electronic Energy -4011.40795237 Eh
One Electron Energy -7199.19900524 Eh
Two Electron Energy 3187.79105287 Eh
Potential Energy -2464.18062165 Eh
Kinetic Energy 1229.29912764 Eh
Virial Ratio 2.00454110
Dispersion correction -0.036357676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.00773 21.12751 0.11977
y 1.03335 -0.76132 0.27202
z 31.22879 -31.49630 -0.26751
μ [Debye] 1.01642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88149402 Eh
Final Single Point Energy -1234.91785169
CPCM Dielectric -0.03242158 Eh
Nuclear Repulsion 2776.52645835 Eh
Dispersion correction -0.036357676 Eh

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