GENERAL INFO

Title: Acequinocyl_CONF391_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345074
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 1.356218
O1 C17 1.366897
O2 C18 1.214791
O3 C22 1.213752
O4 C27 1.200420
C5 H29 1.092880
C5 H30 1.094701
C5 C7 1.529904
C5 C6 1.534652
C6 H31 1.094393
C6 H32 1.094890
C6 C8 1.526748
C7 C9 1.525695
C7 H33 1.094341
C7 H34 1.094953
C8 C10 1.525604
C8 H35 1.094630
C8 H36 1.093398
C9 H37 1.094655
C9 H38 1.092494
C9 C11 1.522362
C10 H39 1.095236
C10 H40 1.095508
C10 C12 1.525560
C11 H42 1.091949
C11 H41 1.093185
C11 C13 1.536130
C12 H43 1.093687
C12 C14 1.525914
C12 H44 1.094920
C13 C15 1.495385
C13 H46 1.091440
C13 H45 1.089687
C14 H47 1.094493
C14 C16 1.526670
C14 H48 1.094867
C15 C18 1.488589
C15 C17 1.339328
C16 H49 1.093271
C16 C21 1.521943
C16 H50 1.093456
C17 C22 1.482535
C18 C19 1.480471
C19 C23 1.388900
C19 C20 1.395930
C20 C22 1.473316
C20 C24 1.388826
C21 H53 1.091238
C21 H51 1.090886
C21 H52 1.092178
C23 C25 1.386895
C23 H54 1.081457
C24 C26 1.386565
C24 H55 1.081539
C25 H56 1.081533
C25 C26 1.387989
C26 H57 1.081467
C27 C28 1.488091
C28 H58 1.085985
C28 H59 1.088719
C28 H60 1.091833

Solvation input

CPCM Dielectric -0.03329305Eh

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 -1234.87930678 Eh
Nuclear Repulsion 2853.77843478 Eh
Electronic Energy -4088.65774156 Eh
One Electron Energy -7354.12551337 Eh
Two Electron Energy 3265.46777181 Eh
Potential Energy -2464.16921864 Eh
Kinetic Energy 1229.28991186 Eh
Virial Ratio 2.00454685
Dispersion correction -0.038667672 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.67095 14.91062 0.23967
y -10.18125 10.49860 0.31735
z 33.32811 -33.60470 -0.27659
μ [Debye] 1.23127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87930678 Eh
Final Single Point Energy -1234.91797445
CPCM Dielectric -0.03329305 Eh
Nuclear Repulsion 2853.77843478 Eh
Dispersion correction -0.038667672 Eh

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