GENERAL INFO

Title: Methoprene_CONF507_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349428
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 1.430202
O1 C14 1.408483
O2 C20 1.444559
O2 C19 1.333724
O3 C19 1.214906
C4 H24 1.093341
C4 H23 1.094150
C4 C6 1.525439
C4 C5 1.525013
C5 H26 1.094306
C5 C7 1.536227
C5 H25 1.095397
C6 H28 1.095626
C6 H27 1.095723
C6 C8 1.531475
C7 C11 1.523609
C7 C10 1.527806
C8 H29 1.096030
C8 C12 1.524154
C8 C9 1.537570
C9 H30 1.096046
C9 C13 1.491120
C9 H31 1.093195
C10 H34 1.091249
C10 H33 1.091817
C10 H32 1.090555
C11 H36 1.090879
C11 H37 1.090181
C11 H35 1.091826
C12 H39 1.091751
C12 H40 1.090850
C12 H38 1.092488
C13 C15 1.337699
C13 H41 1.085813
C14 H43 1.094388
C14 H42 1.090185
C14 H44 1.094611
C15 C16 1.461124
C15 H45 1.086666
C16 C17 1.495108
C16 C18 1.351440
C17 H48 1.091412
C17 H47 1.082108
C17 H46 1.091283
C18 H49 1.083838
C18 C19 1.465067
C20 C21 1.513689
C20 C22 1.516359
C20 H50 1.092261
C21 H51 1.091252
C21 H52 1.089741
C21 H53 1.090221
C22 H55 1.089500
C22 H56 1.091206
C22 H54 1.090192

Solvation input

CPCM Dielectric -0.02886803Eh

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 -970.27435591 Eh
Nuclear Repulsion 1738.26060298 Eh
Electronic Energy -2708.53495890 Eh
One Electron Energy -4768.94429291 Eh
Two Electron Energy 2060.40933401 Eh
Potential Energy -1935.87472085 Eh
Kinetic Energy 965.60036494 Eh
Virial Ratio 2.00484050
Dispersion correction -0.023796346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.21108 20.79969 -0.41139
y 8.45503 -8.75680 -0.30177
z -0.10514 -0.30164 -0.40678
μ [Debye] 1.65856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27435591 Eh
Final Single Point Energy -970.29815226
CPCM Dielectric -0.02886803 Eh
Nuclear Repulsion 1738.26060298 Eh
Dispersion correction -0.023796346 Eh

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