GENERAL INFO

Title: Acequinocyl_CONF495_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345053
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 1.358591
O1 C17 1.366769
O2 C18 1.214746
O3 C22 1.214325
O4 C27 1.200094
C5 C6 1.530146
C5 H30 1.094081
C5 H29 1.094014
C5 C7 1.529162
C6 H32 1.094572
C6 H31 1.094267
C6 C8 1.524105
C7 H34 1.094457
C7 H33 1.094077
C7 C9 1.522788
C8 C10 1.523464
C8 H35 1.095394
C8 H36 1.094657
C9 C11 1.523653
C9 H37 1.094576
C9 H38 1.092358
C10 C12 1.523282
C10 H40 1.095464
C10 H39 1.096533
C11 H42 1.093100
C11 H41 1.092490
C11 C13 1.536910
C12 H44 1.094556
C12 C14 1.523130
C12 H43 1.096436
C13 H45 1.089235
C13 H46 1.091019
C13 C15 1.498196
C14 H48 1.095686
C14 H47 1.094529
C14 C16 1.525121
C15 C17 1.338307
C15 C18 1.488249
C16 H49 1.093340
C16 H50 1.095115
C16 C21 1.522033
C17 C22 1.480136
C18 C19 1.481699
C19 C20 1.396713
C19 C23 1.388938
C20 C22 1.472111
C20 C24 1.388444
C21 H52 1.092235
C21 H51 1.090893
C21 H53 1.090825
C23 H54 1.081408
C23 C25 1.387012
C24 C26 1.386224
C24 H55 1.081453
C25 H56 1.081525
C25 C26 1.387862
C26 H57 1.081462
C27 C28 1.487674
C28 H59 1.085793
C28 H58 1.091031
C28 H60 1.089929

Solvation input

CPCM Dielectric -0.03375389Eh

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 -1234.88150210 Eh
Nuclear Repulsion 2793.15285043 Eh
Electronic Energy -4028.03435253 Eh
One Electron Energy -7232.17426949 Eh
Two Electron Energy 3204.13991696 Eh
Potential Energy -2464.18994514 Eh
Kinetic Energy 1229.30844304 Eh
Virial Ratio 2.00453349
Dispersion correction -0.035108298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.63963 11.42493 -0.21470
y 19.63515 -18.92010 0.71505
z -30.80071 29.97897 -0.82174
μ [Debye] 2.82202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8815021 Eh
Final Single Point Energy -1234.91661039
CPCM Dielectric -0.03375389 Eh
Nuclear Repulsion 2793.15285043 Eh
Dispersion correction -0.035108298 Eh

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