GENERAL INFO

Title: Acequinocyl_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345137
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 1.358104
O1 C17 1.368697
O2 C18 1.214322
O3 C22 1.214193
O4 C27 1.200914
C5 H29 1.095020
C5 H30 1.095711
C5 C7 1.523440
C5 C6 1.523433
C6 C8 1.522313
C6 H31 1.095270
C6 H32 1.096420
C7 H33 1.092128
C7 H34 1.094503
C7 C9 1.531892
C8 C10 1.523018
C8 H35 1.095189
C8 H36 1.095854
C9 C11 1.530358
C9 H37 1.094061
C9 H38 1.092654
C10 H40 1.095387
C10 H39 1.095922
C10 C12 1.522102
C11 H42 1.091828
C11 C13 1.542021
C11 H41 1.093340
C12 H43 1.095867
C12 H44 1.095386
C12 C14 1.522989
C13 C15 1.495958
C13 H46 1.089928
C13 H45 1.090086
C14 H47 1.095741
C14 H48 1.095527
C14 C16 1.522833
C15 C18 1.489795
C15 C17 1.337998
C16 H50 1.094220
C16 H49 1.094254
C16 C21 1.520983
C17 C22 1.479674
C18 C19 1.479888
C19 C20 1.395681
C19 C23 1.388826
C20 C22 1.473299
C20 C24 1.388950
C21 H51 1.091734
C21 H53 1.090796
C21 H52 1.091659
C23 H54 1.081406
C23 C25 1.386886
C24 H55 1.081543
C24 C26 1.386564
C25 C26 1.388366
C25 H56 1.081847
C26 H57 1.081512
C27 C28 1.487402
C28 H58 1.091958
C28 H60 1.088689
C28 H59 1.085999

Solvation input

CPCM Dielectric -0.03299488Eh

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 -1234.88073579 Eh
Nuclear Repulsion 2722.14741440 Eh
Electronic Energy -3957.02815018 Eh
One Electron Energy -7090.40382093 Eh
Two Electron Energy 3133.37567075 Eh
Potential Energy -2464.18178085 Eh
Kinetic Energy 1229.30104507 Eh
Virial Ratio 2.00453891
Dispersion correction -0.035042251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.33134 33.40177 0.07043
y 2.15271 -1.96433 0.18838
z 34.34963 -34.38745 -0.03782
μ [Debye] 0.52017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88073579 Eh
Final Single Point Energy -1234.91577804
CPCM Dielectric -0.03299488 Eh
Nuclear Repulsion 2722.1474144 Eh
Dispersion correction -0.035042251 Eh

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