GENERAL INFO

Title: Acequinocyl_CONF177_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345125
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 1.367053
O1 C27 1.356239
O2 C18 1.214867
O3 C22 1.213681
O4 C27 1.200712
C5 C6 1.528993
C5 H30 1.093423
C5 C7 1.528952
C5 H29 1.094659
C6 H31 1.095344
C6 C8 1.526667
C6 H32 1.093643
C7 H34 1.094061
C7 C9 1.529239
C7 H33 1.094326
C8 C10 1.526665
C8 H36 1.094430
C8 H35 1.095021
C9 C11 1.525094
C9 H37 1.093184
C9 H38 1.093109
C10 H39 1.094783
C10 C12 1.525278
C10 H40 1.095647
C11 C13 1.534460
C11 H42 1.092436
C11 H41 1.091596
C12 C14 1.524602
C12 H44 1.094979
C12 H43 1.094207
C13 H45 1.092004
C13 C15 1.497072
C13 H46 1.089788
C14 H47 1.095409
C14 H48 1.094957
C14 C16 1.525832
C15 C17 1.339382
C15 C18 1.488645
C16 C21 1.522250
C16 H49 1.093267
C16 H50 1.094957
C17 C22 1.483678
C18 C19 1.481190
C19 C23 1.389097
C19 C20 1.395866
C20 C24 1.389394
C20 C22 1.472754
C21 H52 1.090754
C21 H53 1.090965
C21 H51 1.092094
C23 H54 1.081527
C23 C25 1.386540
C24 H55 1.081571
C24 C26 1.386251
C25 C26 1.388347
C25 H56 1.081535
C26 H57 1.081431
C27 C28 1.487815
C28 H59 1.092060
C28 H60 1.088369
C28 H58 1.086065

Solvation input

CPCM Dielectric -0.03262286Eh

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 -1234.88010997 Eh
Nuclear Repulsion 2826.63748460 Eh
Electronic Energy -4061.51759457 Eh
One Electron Energy -7299.77328802 Eh
Two Electron Energy 3238.25569345 Eh
Potential Energy -2464.17035024 Eh
Kinetic Energy 1229.29024027 Eh
Virial Ratio 2.00454723
Dispersion correction -0.037387503 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.49127 21.74185 0.25058
y -27.03800 27.38213 0.34413
z 11.71636 -12.24760 -0.53125
μ [Debye] 1.73036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88010997 Eh
Final Single Point Energy -1234.91749748
CPCM Dielectric -0.03262286 Eh
Nuclear Repulsion 2826.6374846 Eh
Dispersion correction -0.037387503 Eh

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