GENERAL INFO

Title: Methoprene_CONF582_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349413
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 1.433497
O1 C14 1.408774
O2 C19 1.333693
O2 C20 1.444569
O3 C19 1.214710
C4 H23 1.093828
C4 C6 1.524819
C4 H24 1.092458
C4 C5 1.524594
C5 H25 1.095443
C5 C7 1.534496
C5 H26 1.095808
C6 C8 1.529070
C6 H28 1.095275
C6 H27 1.096044
C7 C10 1.527034
C7 C11 1.527196
C8 H29 1.097170
C8 C12 1.524153
C8 C9 1.536767
C9 C13 1.489272
C9 H30 1.094232
C9 H31 1.095857
C10 H34 1.092182
C10 H32 1.089982
C10 H33 1.091059
C11 H35 1.091001
C11 H37 1.089840
C11 H36 1.091901
C12 H40 1.093078
C12 H39 1.090269
C12 H38 1.091290
C13 C15 1.337212
C13 H41 1.086789
C14 H44 1.090358
C14 H42 1.094246
C14 H43 1.094205
C15 C16 1.460843
C15 H45 1.086517
C16 C18 1.351081
C16 C17 1.495588
C17 H47 1.082230
C17 H46 1.091132
C17 H48 1.091221
C18 H49 1.084155
C18 C19 1.464925
C20 H50 1.092233
C20 C21 1.516449
C20 C22 1.514040
C21 H51 1.091175
C21 H52 1.090217
C21 H53 1.089662
C22 H55 1.090286
C22 H56 1.091287
C22 H54 1.089685

Solvation input

CPCM Dielectric -0.02897436Eh

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 -970.27507014 Eh
Nuclear Repulsion 1705.02110089 Eh
Electronic Energy -2675.29617104 Eh
One Electron Energy -4702.51786667 Eh
Two Electron Energy 2027.22169563 Eh
Potential Energy -1935.87958581 Eh
Kinetic Energy 965.60451566 Eh
Virial Ratio 2.00483692
Dispersion correction -0.023121975 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.29310 22.59722 -0.69588
y 12.60006 -11.78671 0.81335
z 5.42118 -4.83063 0.59055
μ [Debye] 3.10737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27507014 Eh
Final Single Point Energy -970.29819212
CPCM Dielectric -0.02897436 Eh
Nuclear Repulsion 1705.02110089 Eh
Dispersion correction -0.023121975 Eh

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