GENERAL INFO

Title: Methoprene_CONF326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349474
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 1.408240
O1 C7 1.429371
O2 C20 1.444365
O2 C19 1.333847
O3 C19 1.215240
C4 H23 1.093275
C4 C6 1.526824
C4 H24 1.093429
C4 C5 1.524803
C5 H26 1.093990
C5 H25 1.095754
C5 C7 1.536621
C6 H27 1.095267
C6 H28 1.095655
C6 C8 1.529871
C7 C10 1.527857
C7 C11 1.523933
C8 H29 1.096213
C8 C12 1.523868
C8 C9 1.535309
C9 H31 1.095476
C9 C13 1.489481
C9 H30 1.094623
C10 H33 1.090848
C10 H32 1.091443
C10 H34 1.091998
C11 H35 1.090293
C11 H37 1.090983
C11 H36 1.091761
C12 H39 1.091404
C12 H40 1.093007
C12 H38 1.091001
C13 C15 1.337434
C13 H41 1.086593
C14 H44 1.090349
C14 H43 1.094723
C14 H42 1.094546
C15 C16 1.460748
C15 H45 1.086515
C16 C17 1.495163
C16 C18 1.351524
C17 H46 1.082247
C17 H47 1.091338
C17 H48 1.091386
C18 C19 1.464651
C18 H49 1.083952
C20 C21 1.516523
C20 C22 1.513447
C20 H50 1.092263
C21 H53 1.091093
C21 H52 1.089610
C21 H51 1.090296
C22 H54 1.091192
C22 H55 1.089801
C22 H56 1.090230

Solvation input

CPCM Dielectric -0.02907228Eh

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 -970.27486930 Eh
Nuclear Repulsion 1753.69721858 Eh
Electronic Energy -2723.97208788 Eh
One Electron Energy -4799.64022828 Eh
Two Electron Energy 2075.66814040 Eh
Potential Energy -1935.87994046 Eh
Kinetic Energy 965.60507116 Eh
Virial Ratio 2.00483614
Dispersion correction -0.024358339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.21518 20.49417 -0.72101
y 6.25149 -6.46849 -0.21700
z 0.79742 -0.67116 0.12625
μ [Debye] 1.94060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2748693 Eh
Final Single Point Energy -970.29922764
CPCM Dielectric -0.02907228 Eh
Nuclear Repulsion 1753.69721858 Eh
Dispersion correction -0.024358339 Eh

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