GENERAL INFO

Title: Acequinocyl_CONF160_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345135
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 1.368206
O1 C27 1.357612
O2 C18 1.214431
O3 C22 1.214049
O4 C27 1.201112
C5 H30 1.094762
C5 H29 1.094447
C5 C7 1.528294
C5 C6 1.525302
C6 H31 1.096501
C6 H32 1.093968
C6 C8 1.524902
C7 C9 1.527345
C7 H34 1.094607
C7 H33 1.094331
C8 H36 1.094571
C8 H35 1.094811
C8 C10 1.526745
C9 H37 1.093708
C9 H38 1.094139
C9 C11 1.523372
C10 H39 1.094772
C10 C12 1.526101
C10 H40 1.094840
C11 H42 1.091617
C11 H41 1.093225
C11 C13 1.534774
C12 H43 1.094708
C12 H44 1.094793
C12 C14 1.523821
C13 C15 1.497021
C13 H45 1.089586
C13 H46 1.090565
C14 C16 1.523229
C14 H48 1.094042
C14 H47 1.096125
C15 C17 1.337399
C15 C18 1.488347
C16 H49 1.094434
C16 H50 1.094586
C16 C21 1.521090
C17 C22 1.480193
C18 C19 1.482471
C19 C20 1.396647
C19 C23 1.389010
C20 C24 1.389021
C20 C22 1.471094
C21 H51 1.091771
C21 H52 1.091265
C21 H53 1.091005
C23 C25 1.386893
C23 H54 1.081320
C24 C26 1.386035
C24 H55 1.081694
C25 H56 1.081474
C25 C26 1.388103
C26 H57 1.081415
C27 C28 1.486852
C28 H58 1.092084
C28 H59 1.088476
C28 H60 1.086032

Solvation input

CPCM Dielectric -0.03170370Eh

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 -1234.88281639 Eh
Nuclear Repulsion 2810.71271080 Eh
Electronic Energy -4045.59552719 Eh
One Electron Energy -7268.45625190 Eh
Two Electron Energy 3222.86072471 Eh
Potential Energy -2464.18625709 Eh
Kinetic Energy 1229.30344070 Eh
Virial Ratio 2.00453865
Dispersion correction -0.034876319 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.95734 14.10138 0.14403
y -33.92860 34.36784 0.43924
z 4.67871 -4.68690 -0.00820
μ [Debye] 1.17513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88281639 Eh
Final Single Point Energy -1234.91769271
CPCM Dielectric -0.0317037 Eh
Nuclear Repulsion 2810.7127108 Eh
Dispersion correction -0.034876319 Eh

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