GENERAL INFO

Title: Methoprene_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349465
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 1.408505
O1 C7 1.431692
O2 C20 1.444489
O2 C19 1.333930
O3 C19 1.215526
C4 H23 1.087660
C4 H24 1.094643
C4 C5 1.525672
C4 C6 1.525323
C5 C7 1.533580
C5 H26 1.093631
C5 H25 1.095844
C6 H28 1.096497
C6 H27 1.095557
C6 C8 1.533530
C7 C10 1.527339
C7 C11 1.527050
C8 H29 1.096960
C8 C9 1.541208
C8 C12 1.525107
C9 H30 1.096138
C9 C13 1.489306
C9 H31 1.094254
C10 H34 1.091622
C10 H33 1.090948
C10 H32 1.092131
C11 H35 1.091528
C11 H36 1.091751
C11 H37 1.091157
C12 H38 1.091161
C12 H39 1.092747
C12 H40 1.091307
C13 H41 1.086133
C13 C15 1.337402
C14 H44 1.094774
C14 H42 1.094745
C14 H43 1.090744
C15 H45 1.086434
C15 C16 1.459247
C16 C17 1.495534
C16 C18 1.351704
C17 H46 1.092782
C17 H48 1.090158
C17 H47 1.081985
C18 C19 1.463622
C18 H49 1.083694
C20 H50 1.092080
C20 C21 1.512809
C20 C22 1.515453
C21 H53 1.089877
C21 H52 1.091122
C21 H51 1.090578
C22 H54 1.090945
C22 H56 1.089492
C22 H55 1.090237

Solvation input

CPCM Dielectric -0.02826758Eh

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 -970.27248356 Eh
Nuclear Repulsion 1936.54025812 Eh
Electronic Energy -2906.81274168 Eh
One Electron Energy -5166.39890496 Eh
Two Electron Energy 2259.58616329 Eh
Potential Energy -1935.88598197 Eh
Kinetic Energy 965.61349841 Eh
Virial Ratio 2.00482490
Dispersion correction -0.028771016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.98981 13.01046 -0.97935
y 7.65151 -7.24867 0.40284
z 2.11832 -1.91332 0.20499
μ [Debye] 2.74164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27248356 Eh
Final Single Point Energy -970.30125457
CPCM Dielectric -0.02826758 Eh
Nuclear Repulsion 1936.54025812 Eh
Dispersion correction -0.028771016 Eh

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