GENERAL INFO

Title: Methoprene_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349499
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 C14 1.409171
O1 C7 1.431868
O2 C19 1.334193
O2 C20 1.444296
O3 C19 1.215541
C4 H23 1.088185
C4 H24 1.093746
C4 C5 1.526815
C4 C6 1.525859
C5 C7 1.533015
C5 H26 1.093575
C5 H25 1.095899
C6 H28 1.096548
C6 H27 1.095528
C6 C8 1.532985
C7 C10 1.528029
C7 C11 1.526267
C8 H29 1.096967
C8 C9 1.540781
C8 C12 1.524993
C9 H30 1.096252
C9 C13 1.488407
C9 H31 1.094186
C10 H33 1.091390
C10 H32 1.090732
C10 H34 1.091798
C11 H37 1.091407
C11 H35 1.091626
C11 H36 1.090884
C12 H38 1.091038
C12 H39 1.092719
C12 H40 1.091415
C13 H41 1.086250
C13 C15 1.337733
C14 H44 1.095099
C14 H43 1.094390
C14 H42 1.090519
C15 H45 1.086313
C15 C16 1.459335
C16 C17 1.495890
C16 C18 1.351838
C17 H47 1.093033
C17 H46 1.090398
C17 H48 1.081954
C18 C19 1.463910
C18 H49 1.084001
C20 C22 1.513046
C20 C21 1.517103
C20 H50 1.092208
C21 H52 1.091128
C21 H51 1.090061
C21 H53 1.090360
C22 H56 1.089652
C22 H55 1.091170
C22 H54 1.090316

Solvation input

CPCM Dielectric -0.02835394Eh

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 -970.27299555 Eh
Nuclear Repulsion 1943.72540571 Eh
Electronic Energy -2913.99840126 Eh
One Electron Energy -5180.77692188 Eh
Two Electron Energy 2266.77852063 Eh
Potential Energy -1935.88348801 Eh
Kinetic Energy 965.61049246 Eh
Virial Ratio 2.00482855
Dispersion correction -0.029402507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.78726 13.82440 -0.96286
y 9.34932 -8.99207 0.35724
z 2.85175 -2.60303 0.24872
μ [Debye] 2.68587

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27299555 Eh
Final Single Point Energy -970.30239806
CPCM Dielectric -0.02835394 Eh
Nuclear Repulsion 1943.72540571 Eh
Dispersion correction -0.029402507 Eh

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