GENERAL INFO

Title: Methoprene_CONF703_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349392
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 1.430315
O1 C14 1.408479
O2 C20 1.444629
O2 C19 1.333602
O3 C19 1.215005
C4 H23 1.093044
C4 C6 1.528238
C4 H24 1.092789
C4 C5 1.525772
C5 C7 1.534777
C5 H26 1.094241
C5 H25 1.094095
C6 C8 1.530360
C6 H27 1.094748
C6 H28 1.096110
C7 C11 1.524087
C7 C10 1.527783
C8 C9 1.539524
C8 H29 1.095282
C8 C12 1.525230
C9 H30 1.093105
C9 C13 1.490701
C9 H31 1.095393
C10 H32 1.090587
C10 H33 1.091830
C10 H34 1.091271
C11 H37 1.090716
C11 H36 1.091669
C11 H35 1.090172
C12 H38 1.092037
C12 H40 1.090716
C12 H39 1.091668
C13 C15 1.337536
C13 H41 1.085598
C14 H43 1.094695
C14 H44 1.090297
C14 H42 1.094783
C15 H45 1.086581
C15 C16 1.460633
C16 C17 1.495092
C16 C18 1.351284
C17 H48 1.082301
C17 H46 1.091377
C17 H47 1.091278
C18 H49 1.083866
C18 C19 1.464040
C20 H50 1.092039
C20 C22 1.513362
C20 C21 1.516141
C21 H51 1.091099
C21 H52 1.090254
C21 H53 1.089831
C22 H54 1.091118
C22 H56 1.090207
C22 H55 1.089750

Solvation input

CPCM Dielectric -0.02909281Eh

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 -970.27324273 Eh
Nuclear Repulsion 1773.21343345 Eh
Electronic Energy -2743.48667618 Eh
One Electron Energy -4838.84470997 Eh
Two Electron Energy 2095.35803379 Eh
Potential Energy -1935.88670605 Eh
Kinetic Energy 965.61346332 Eh
Virial Ratio 2.00482572
Dispersion correction -0.025118076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.24045 19.64028 -0.60017
y 10.63148 -10.18999 0.44150
z -2.93746 1.39333 -1.54413
μ [Debye] 4.35788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27324273 Eh
Final Single Point Energy -970.2983608
CPCM Dielectric -0.02909281 Eh
Nuclear Repulsion 1773.21343345 Eh
Dispersion correction -0.025118076 Eh

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