GENERAL INFO

Title: Methoprene_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349473
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 1.431477
O1 C14 1.408760
O2 C19 1.333947
O2 C20 1.444088
O3 C19 1.215613
C4 C5 1.533591
C4 H24 1.093924
C4 C6 1.528393
C4 H23 1.090942
C5 C7 1.535654
C5 H26 1.094005
C5 H25 1.094135
C6 H27 1.095014
C6 H28 1.093929
C6 C8 1.535146
C7 C11 1.528382
C7 C10 1.527003
C8 C9 1.539132
C8 H29 1.096913
C8 C12 1.524759
C9 C13 1.487708
C9 H30 1.095848
C9 H31 1.094148
C10 H34 1.090278
C10 H32 1.090728
C10 H33 1.091567
C11 H37 1.090522
C11 H36 1.092031
C11 H35 1.091179
C12 H38 1.092570
C12 H40 1.090960
C12 H39 1.091484
C13 C15 1.337576
C13 H41 1.086095
C14 H43 1.094435
C14 H44 1.094910
C14 H42 1.090230
C15 H45 1.086506
C15 C16 1.459368
C16 C17 1.494834
C16 C18 1.351723
C17 H47 1.092093
C17 H46 1.090600
C17 H48 1.081906
C18 C19 1.463524
C18 H49 1.083852
C20 C22 1.513297
C20 C21 1.516814
C20 H50 1.091946
C21 H53 1.090009
C21 H52 1.090235
C21 H51 1.090934
C22 H54 1.089791
C22 H56 1.091070
C22 H55 1.090150

Solvation input

CPCM Dielectric -0.02741973Eh

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 -970.27171352 Eh
Nuclear Repulsion 1972.29277158 Eh
Electronic Energy -2942.56448510 Eh
One Electron Energy -5237.74358302 Eh
Two Electron Energy 2295.17909792 Eh
Potential Energy -1935.88154268 Eh
Kinetic Energy 965.60982916 Eh
Virial Ratio 2.00482792
Dispersion correction -0.031338632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.73719 12.92244 -0.81475
y 8.17579 -7.91532 0.26048
z 7.41315 -6.00034 1.41281
μ [Debye] 4.19797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27171352 Eh
Final Single Point Energy -970.30305215
CPCM Dielectric -0.02741973 Eh
Nuclear Repulsion 1972.29277158 Eh
Dispersion correction -0.031338632 Eh

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