GENERAL INFO

Title: Methoprene_CONF175_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349531
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 1.407888
O1 C7 1.429911
O2 C20 1.444494
O2 C19 1.333988
O3 C19 1.214702
C4 H23 1.092062
C4 H24 1.094946
C4 C5 1.524501
C4 C6 1.523779
C5 C7 1.531864
C5 H25 1.096575
C5 H26 1.093878
C6 H28 1.095949
C6 H27 1.095288
C6 C8 1.528050
C7 C10 1.527676
C7 C11 1.527269
C8 C9 1.543201
C8 H29 1.095935
C8 C12 1.524402
C9 C13 1.492966
C9 H30 1.091658
C9 H31 1.094391
C10 H32 1.091308
C10 H34 1.090909
C10 H33 1.092175
C11 H37 1.091022
C11 H35 1.090951
C11 H36 1.090822
C12 H40 1.091729
C12 H38 1.091254
C12 H39 1.092420
C13 H41 1.086052
C13 C15 1.338379
C14 H44 1.095236
C14 H42 1.091368
C14 H43 1.095473
C15 C16 1.460497
C15 H45 1.087322
C16 C18 1.351795
C16 C17 1.496150
C17 H48 1.092209
C17 H47 1.082799
C17 H46 1.091106
C18 C19 1.464974
C18 H49 1.084572
C20 C22 1.512644
C20 H50 1.092130
C20 C21 1.516621
C21 H53 1.090347
C21 H51 1.090037
C21 H52 1.091371
C22 H54 1.091157
C22 H55 1.089786
C22 H56 1.090506

Solvation input

CPCM Dielectric -0.02737607Eh

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 -970.27365471 Eh
Nuclear Repulsion 1874.33545775 Eh
Electronic Energy -2844.60911246 Eh
One Electron Energy -5041.97966617 Eh
Two Electron Energy 2197.37055370 Eh
Potential Energy -1935.87330329 Eh
Kinetic Energy 965.59964858 Eh
Virial Ratio 2.00484052
Dispersion correction -0.025543617 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.39394 14.02054 -1.37340
y 10.56975 -9.32968 1.24007
z 1.66391 -1.95390 -0.28999
μ [Debye] 4.76076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27365471 Eh
Final Single Point Energy -970.29919833
CPCM Dielectric -0.02737607 Eh
Nuclear Repulsion 1874.33545775 Eh
Dispersion correction -0.025543617 Eh

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