GENERAL INFO

Title: Methoprene_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349453
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 1.430859
O1 C14 1.408519
O2 C20 1.443274
O2 C19 1.334057
O3 C19 1.215550
C4 C5 1.533246
C4 H24 1.093703
C4 C6 1.527975
C4 H23 1.091019
C5 C7 1.534925
C5 H26 1.094605
C5 H25 1.094467
C6 H27 1.095279
C6 H28 1.094357
C6 C8 1.534962
C7 C11 1.528077
C7 C10 1.526958
C8 C9 1.539016
C8 H29 1.097082
C8 C12 1.524759
C9 C13 1.488120
C9 H30 1.095901
C9 H31 1.094475
C10 H34 1.090051
C10 H32 1.090444
C10 H33 1.091389
C11 H35 1.091063
C11 H37 1.090583
C11 H36 1.091893
C12 H38 1.092754
C12 H40 1.091179
C12 H39 1.091692
C13 H41 1.086378
C13 C15 1.337620
C14 H42 1.090424
C14 H44 1.094671
C14 H43 1.094253
C15 H45 1.086696
C15 C16 1.458814
C16 C17 1.495418
C16 C18 1.351596
C17 H46 1.092337
C17 H48 1.090806
C17 H47 1.082504
C18 C19 1.463685
C18 H49 1.084209
C20 C21 1.512983
C20 H50 1.092156
C20 C22 1.516294
C21 H52 1.089648
C21 H51 1.091361
C21 H53 1.090510
C22 H55 1.091277
C22 H54 1.089731
C22 H56 1.090386

Solvation input

CPCM Dielectric -0.02718611Eh

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 -970.27125086 Eh
Nuclear Repulsion 1959.58983517 Eh
Electronic Energy -2929.86108604 Eh
One Electron Energy -5212.41391082 Eh
Two Electron Energy 2282.55282479 Eh
Potential Energy -1935.88148475 Eh
Kinetic Energy 965.61023388 Eh
Virial Ratio 2.00482702
Dispersion correction -0.030588151 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.91998 12.15868 -0.76130
y 5.54925 -5.39509 0.15416
z 6.74268 -5.35500 1.38768
μ [Debye] 4.04217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27125086 Eh
Final Single Point Energy -970.30183901
CPCM Dielectric -0.02718611 Eh
Nuclear Repulsion 1959.58983517 Eh
Dispersion correction -0.030588151 Eh

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