GENERAL INFO

Title: Acequinocyl_CONF308_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345088
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 1.367019
O1 C27 1.357285
O2 C18 1.214700
O3 C22 1.213584
O4 C27 1.201125
C5 H29 1.095270
C5 C7 1.522519
C5 H30 1.094694
C5 C6 1.522802
C6 H31 1.095551
C6 H32 1.094034
C6 C8 1.523541
C7 H33 1.094477
C7 H34 1.095450
C7 C9 1.523532
C8 H35 1.094544
C8 H36 1.096013
C8 C10 1.525400
C9 H38 1.094266
C9 C11 1.524431
C9 H37 1.094912
C10 H40 1.094582
C10 C12 1.524150
C10 H39 1.095514
C11 C13 1.536620
C11 H41 1.093371
C11 H42 1.091300
C12 C14 1.522923
C12 H43 1.094358
C12 H44 1.096091
C13 H45 1.088931
C13 H46 1.091900
C13 C15 1.496491
C14 H47 1.095541
C14 H48 1.095602
C14 C16 1.522598
C15 C17 1.339710
C15 C18 1.488565
C16 H49 1.094264
C16 C21 1.520955
C16 H50 1.094238
C17 C22 1.483458
C18 C19 1.481104
C19 C23 1.389022
C19 C20 1.395846
C20 C22 1.472533
C20 C24 1.389212
C21 H53 1.091669
C21 H52 1.090779
C21 H51 1.091672
C23 C25 1.386702
C23 H54 1.081265
C24 C26 1.386219
C24 H55 1.081440
C25 C26 1.388137
C25 H56 1.081540
C26 H57 1.081366
C27 C28 1.488455
C28 H59 1.086955
C28 H60 1.087683
C28 H58 1.092414

Solvation input

CPCM Dielectric -0.03306418Eh

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 -1234.88532342 Eh
Nuclear Repulsion 2596.04532056 Eh
Electronic Energy -3830.93064398 Eh
One Electron Energy -6837.96766114 Eh
Two Electron Energy 3007.03701717 Eh
Potential Energy -2464.18335161 Eh
Kinetic Energy 1229.29802820 Eh
Virial Ratio 2.00454511
Dispersion correction -0.030717082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.36166 31.64706 0.28540
y -46.01430 45.82991 -0.18439
z 45.47860 -45.75354 -0.27494
μ [Debye] 1.11099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88532342 Eh
Final Single Point Energy -1234.9160405
CPCM Dielectric -0.03306418 Eh
Nuclear Repulsion 2596.04532056 Eh
Dispersion correction -0.030717082 Eh

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