GENERAL INFO

Title: Acequinocyl_CONF293_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345092
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 1.367331
O1 C27 1.356438
O2 C18 1.214486
O3 C22 1.214118
O4 C27 1.201058
C5 H30 1.094670
C5 H29 1.094646
C5 C6 1.526548
C5 C7 1.527533
C6 H31 1.093794
C6 H32 1.094850
C6 C8 1.523868
C7 H33 1.094306
C7 H34 1.094525
C7 C9 1.523918
C8 C10 1.526885
C8 H36 1.094767
C8 H35 1.094057
C9 H38 1.095059
C9 H37 1.094671
C9 C11 1.522382
C10 H39 1.094657
C10 H40 1.094764
C10 C12 1.527576
C11 H42 1.093286
C11 H41 1.093095
C11 C13 1.534996
C12 H44 1.094636
C12 H43 1.094683
C12 C14 1.523556
C13 H46 1.090232
C13 C15 1.496674
C13 H45 1.090269
C14 H47 1.095167
C14 H48 1.096189
C14 C16 1.523017
C15 C17 1.338169
C15 C18 1.487314
C16 H50 1.094422
C16 C21 1.520384
C16 H49 1.094567
C17 C22 1.480573
C18 C19 1.481699
C19 C23 1.389234
C19 C20 1.396337
C20 C24 1.388957
C20 C22 1.472580
C21 H53 1.090479
C21 H52 1.092048
C21 H51 1.090769
C23 H54 1.081393
C23 C25 1.386807
C24 C26 1.386025
C24 H55 1.081403
C25 H56 1.081575
C25 C26 1.388117
C26 H57 1.081453
C27 C28 1.487717
C28 H60 1.089010
C28 H58 1.091314
C28 H59 1.085869

Solvation input

CPCM Dielectric -0.03299847Eh

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 -1234.88311639 Eh
Nuclear Repulsion 2803.42217143 Eh
Electronic Energy -4038.30528782 Eh
One Electron Energy -7253.46590605 Eh
Two Electron Energy 3215.16061823 Eh
Potential Energy -2464.19079603 Eh
Kinetic Energy 1229.30767964 Eh
Virial Ratio 2.00453543
Dispersion correction -0.035613735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.87367 9.14472 0.27105
y -7.49901 7.82596 0.32695
z 37.37906 -37.78348 -0.40442
μ [Debye] 1.49063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88311639 Eh
Final Single Point Energy -1234.91873012
CPCM Dielectric -0.03299847 Eh
Nuclear Repulsion 2803.42217143 Eh
Dispersion correction -0.035613735 Eh

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