GENERAL INFO

Title: Acequinocyl_CONF324_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345084
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 1.358504
O1 C17 1.366392
O2 C18 1.214985
O3 C22 1.214594
O4 C27 1.200091
C5 C6 1.527195
C5 H29 1.094832
C5 C7 1.525524
C5 H30 1.094397
C6 H32 1.094288
C6 H31 1.094954
C6 C8 1.525596
C7 C9 1.528312
C7 H33 1.094398
C7 H34 1.091143
C8 H36 1.094882
C8 H35 1.092990
C8 C10 1.527093
C9 H37 1.094320
C9 H38 1.094329
C9 C11 1.529005
C10 H40 1.094729
C10 H39 1.095203
C10 C12 1.528173
C11 H41 1.090633
C11 H42 1.091960
C11 C13 1.535946
C12 H44 1.094446
C12 C14 1.523289
C12 H43 1.094785
C13 H46 1.089687
C13 H45 1.092375
C13 C15 1.495281
C14 H47 1.094985
C14 C16 1.522447
C14 H48 1.095790
C15 C18 1.486461
C15 C17 1.338303
C16 H49 1.094141
C16 H50 1.094265
C16 C21 1.521357
C17 C22 1.480253
C18 C19 1.481425
C19 C20 1.396209
C19 C23 1.388524
C20 C24 1.388867
C20 C22 1.471534
C21 H52 1.091597
C21 H51 1.090625
C21 H53 1.091801
C23 H54 1.081382
C23 C25 1.386786
C24 C26 1.385893
C24 H55 1.081604
C25 C26 1.388200
C25 H56 1.081458
C26 H57 1.081420
C27 C28 1.487192
C28 H60 1.089179
C28 H59 1.085829
C28 H58 1.091528

Solvation input

CPCM Dielectric -0.03356165Eh

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 -1234.87929140 Eh
Nuclear Repulsion 2839.29478019 Eh
Electronic Energy -4074.17407160 Eh
One Electron Energy -7324.59345448 Eh
Two Electron Energy 3250.41938289 Eh
Potential Energy -2464.20337439 Eh
Kinetic Energy 1229.32408298 Eh
Virial Ratio 2.00451891
Dispersion correction -0.037813194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.62197 9.37983 -0.24214
y 30.79976 -29.86178 0.93798
z -14.16670 13.82361 -0.34309
μ [Debye] 2.61219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8792914 Eh
Final Single Point Energy -1234.9171046
CPCM Dielectric -0.03356165 Eh
Nuclear Repulsion 2839.29478019 Eh
Dispersion correction -0.037813194 Eh

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