GENERAL INFO

Title: Methoprene_CONF316_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349477
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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 C7 1.429457
O1 C14 1.408545
O2 C20 1.444048
O2 C19 1.333785
O3 C19 1.214633
C4 H23 1.093322
C4 C6 1.525985
C4 H24 1.093416
C4 C5 1.525670
C5 H25 1.095799
C5 C7 1.535649
C5 H26 1.093626
C6 H27 1.095429
C6 H28 1.095653
C6 C8 1.529806
C7 C11 1.523862
C7 C10 1.527850
C8 H29 1.096109
C8 C12 1.523832
C8 C9 1.536266
C9 H31 1.095145
C9 C13 1.489324
C9 H30 1.094717
C10 H34 1.089537
C10 H33 1.090688
C10 H32 1.090775
C11 H37 1.089945
C11 H36 1.090882
C11 H35 1.091733
C12 H40 1.090897
C12 H38 1.092607
C12 H39 1.090219
C13 C15 1.337512
C13 H41 1.086538
C14 H44 1.089962
C14 H43 1.093778
C14 H42 1.093757
C15 C16 1.460523
C15 H45 1.086524
C16 C17 1.495664
C16 C18 1.351709
C17 H47 1.082468
C17 H48 1.091487
C17 H46 1.091312
C18 C19 1.464811
C18 H49 1.084185
C20 C21 1.516256
C20 H50 1.091936
C20 C22 1.513181
C21 H51 1.091184
C21 H52 1.090132
C21 H53 1.089592
C22 H54 1.090805
C22 H55 1.089220
C22 H56 1.090299

Solvation input

CPCM Dielectric -0.02902938Eh

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 -970.27469744 Eh
Nuclear Repulsion 1751.53016479 Eh
Electronic Energy -2721.80486224 Eh
One Electron Energy -4795.32129993 Eh
Two Electron Energy 2073.51643769 Eh
Potential Energy -1935.89581482 Eh
Kinetic Energy 965.62111737 Eh
Virial Ratio 2.00481926
Dispersion correction -0.024302296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.72035 20.98049 -0.73986
y 4.82187 -5.23737 -0.41549
z 0.34138 -0.26913 0.07225
μ [Debye] 2.16462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27469744 Eh
Final Single Point Energy -970.29899974
CPCM Dielectric -0.02902938 Eh
Nuclear Repulsion 1751.53016479 Eh
Dispersion correction -0.024302296 Eh

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