GENERAL INFO

Title: Methoprene_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349526
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 1.408701
O1 C7 1.429991
O2 C20 1.444748
O2 C19 1.333351
O3 C19 1.215070
C4 C5 1.523753
C4 C6 1.524393
C4 H23 1.094197
C4 H24 1.092704
C5 H26 1.095487
C5 C7 1.535703
C5 H25 1.094454
C6 C8 1.528365
C6 H27 1.096404
C6 H28 1.095497
C7 C11 1.527801
C7 C10 1.524636
C8 C9 1.537128
C8 H29 1.097221
C8 C12 1.523508
C9 H30 1.094365
C9 C13 1.489337
C9 H31 1.095802
C10 H33 1.090817
C10 H34 1.090182
C10 H32 1.091741
C11 H36 1.091873
C11 H37 1.091272
C11 H35 1.090585
C12 H38 1.090004
C12 H40 1.091079
C12 H39 1.093215
C13 C15 1.337255
C13 H41 1.086490
C14 H44 1.090278
C14 H42 1.094623
C14 H43 1.094361
C15 H45 1.086526
C15 C16 1.460910
C16 C17 1.495434
C16 C18 1.351305
C17 H46 1.082110
C17 H47 1.091299
C17 H48 1.091301
C18 H49 1.083952
C18 C19 1.464710
C20 C21 1.513411
C20 H50 1.092350
C20 C22 1.516284
C21 H51 1.091185
C21 H52 1.089776
C21 H53 1.090249
C22 H56 1.089437
C22 H54 1.091117
C22 H55 1.090288

Solvation input

CPCM Dielectric -0.02886227Eh

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 -970.27589993 Eh
Nuclear Repulsion 1720.74371419 Eh
Electronic Energy -2691.01961412 Eh
One Electron Energy -4734.00428018 Eh
Two Electron Energy 2042.98466607 Eh
Potential Energy -1935.88944387 Eh
Kinetic Energy 965.61354394 Eh
Virial Ratio 2.00482839
Dispersion correction -0.023485247 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.10611 22.35260 -0.75351
y 14.36128 -13.68741 0.67387
z -0.98622 -0.39171 -1.37793
μ [Debye] 4.34384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27589993 Eh
Final Single Point Energy -970.29938518
CPCM Dielectric -0.02886227 Eh
Nuclear Repulsion 1720.74371419 Eh
Dispersion correction -0.023485247 Eh

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