GENERAL INFO

Title: Acequinocyl_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345061
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 1.356491
O1 C17 1.365822
O2 C18 1.215105
O3 C22 1.213608
O4 C27 1.200243
C5 C7 1.528154
C5 H29 1.093517
C5 H30 1.094281
C5 C6 1.523741
C6 H32 1.095783
C6 H31 1.094329
C6 C8 1.522273
C7 H34 1.094400
C7 C9 1.528259
C7 H33 1.094450
C8 C10 1.521933
C8 H36 1.095647
C8 H35 1.096048
C9 H37 1.090901
C9 H38 1.092711
C9 C11 1.534044
C10 C12 1.521735
C10 H40 1.095763
C10 H39 1.095806
C11 C13 1.535362
C11 H41 1.092015
C11 H42 1.091985
C12 H43 1.094501
C12 H44 1.096240
C12 C14 1.524327
C13 H45 1.090585
C13 H46 1.089748
C13 C15 1.500048
C14 C16 1.524532
C14 H48 1.094794
C14 H47 1.095564
C15 C18 1.487903
C15 C17 1.340501
C16 H50 1.093322
C16 C21 1.521737
C16 H49 1.094942
C17 C22 1.481709
C18 C19 1.482007
C19 C23 1.389189
C19 C20 1.396067
C20 C24 1.389176
C20 C22 1.472064
C21 H52 1.092111
C21 H51 1.090757
C21 H53 1.090889
C23 H54 1.081429
C23 C25 1.386728
C24 C26 1.385677
C24 H55 1.081586
C25 H56 1.081589
C25 C26 1.388502
C26 H57 1.081655
C27 C28 1.488232
C28 H59 1.088382
C28 H58 1.086101
C28 H60 1.092092

Solvation input

CPCM Dielectric -0.03322910Eh

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 -1234.88102987 Eh
Nuclear Repulsion 2814.25361689 Eh
Electronic Energy -4049.13464676 Eh
One Electron Energy -7274.82553494 Eh
Two Electron Energy 3225.69088818 Eh
Potential Energy -2464.17904165 Eh
Kinetic Energy 1229.29801178 Eh
Virial Ratio 2.00454163
Dispersion correction -0.037410449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.37058 19.57675 0.20617
y -4.96162 5.31326 0.35164
z 27.92214 -28.39432 -0.47217
μ [Debye] 1.58553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88102987 Eh
Final Single Point Energy -1234.91844032
CPCM Dielectric -0.0332291 Eh
Nuclear Repulsion 2814.25361689 Eh
Dispersion correction -0.037410449 Eh

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