GENERAL INFO

Title: Methoprene_CONF370_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349460
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 1.409820
O1 C7 1.435072
O2 C19 1.333925
O2 C20 1.444090
O3 C19 1.215517
C4 H24 1.090873
C4 C5 1.525375
C4 H23 1.093332
C4 C6 1.531569
C5 C7 1.536134
C5 H25 1.095991
C5 H26 1.095615
C6 C8 1.536719
C6 H27 1.095682
C6 H28 1.093949
C7 C10 1.526548
C7 C11 1.524043
C8 H29 1.094506
C8 C9 1.544199
C8 C12 1.524092
C9 H31 1.094628
C9 H30 1.092993
C9 C13 1.489408
C10 H34 1.089988
C10 H32 1.092027
C10 H33 1.091445
C11 H36 1.091697
C11 H35 1.089336
C11 H37 1.091870
C12 H39 1.090978
C12 H38 1.091612
C12 H40 1.091443
C13 C15 1.337690
C13 H41 1.085692
C14 H42 1.094736
C14 H43 1.090744
C14 H44 1.094384
C15 H45 1.086728
C15 C16 1.458704
C16 C17 1.495015
C16 C18 1.351694
C17 H47 1.082498
C17 H48 1.092464
C17 H46 1.090382
C18 H49 1.083901
C18 C19 1.462680
C20 H50 1.091918
C20 C22 1.513137
C20 C21 1.515892
C21 H53 1.090161
C21 H52 1.091111
C21 H51 1.089891
C22 H54 1.089752
C22 H56 1.091097
C22 H55 1.091018

Solvation input

CPCM Dielectric -0.02860662Eh

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 -970.27006518 Eh
Nuclear Repulsion 1980.27262002 Eh
Electronic Energy -2950.54268520 Eh
One Electron Energy -5252.82852998 Eh
Two Electron Energy 2302.28584477 Eh
Potential Energy -1935.87979973 Eh
Kinetic Energy 965.60973455 Eh
Virial Ratio 2.00482631
Dispersion correction -0.031952740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.86321 11.02753 -0.83568
y 3.64044 -4.65020 -1.00976
z -0.35492 -0.19395 -0.54887
μ [Debye] 3.61189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27006518 Eh
Final Single Point Energy -970.30201792
CPCM Dielectric -0.02860662 Eh
Nuclear Repulsion 1980.27262002 Eh
Dispersion correction -0.031952740 Eh

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