GENERAL INFO

Title: Methoprene_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349553
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 1.409051
O1 C7 1.431108
O2 C19 1.333874
O2 C20 1.445295
O3 C19 1.215619
C4 H24 1.093967
C4 C5 1.524057
C4 H23 1.091741
C4 C6 1.525623
C5 H25 1.095410
C5 H26 1.094460
C5 C7 1.535186
C6 H28 1.096528
C6 H27 1.095017
C6 C8 1.534407
C7 C11 1.524151
C7 C10 1.528467
C8 H29 1.096771
C8 C9 1.539076
C8 C12 1.524603
C9 C13 1.488411
C9 H30 1.096109
C9 H31 1.094345
C10 H34 1.091766
C10 H32 1.091167
C10 H33 1.090594
C11 H35 1.091764
C11 H36 1.090766
C11 H37 1.090098
C12 H38 1.090958
C12 H39 1.092652
C12 H40 1.091598
C13 C15 1.338210
C13 H41 1.086043
C14 H44 1.094541
C14 H42 1.094567
C14 H43 1.090623
C15 H45 1.086436
C15 C16 1.460054
C16 C17 1.495356
C16 C18 1.351907
C17 H46 1.082433
C17 H47 1.090316
C17 H48 1.092858
C18 C19 1.463695
C18 H49 1.084041
C20 C21 1.513460
C20 H50 1.092189
C20 C22 1.516132
C21 H51 1.090183
C21 H53 1.089776
C21 H52 1.091123
C22 H56 1.091167
C22 H55 1.089625
C22 H54 1.090280

Solvation input

CPCM Dielectric -0.02811041Eh

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 -970.27486779 Eh
Nuclear Repulsion 1902.78866414 Eh
Electronic Energy -2873.06353194 Eh
One Electron Energy -5098.53010543 Eh
Two Electron Energy 2225.46657350 Eh
Potential Energy -1935.87870754 Eh
Kinetic Energy 965.60383975 Eh
Virial Ratio 2.00483742
Dispersion correction -0.028129897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.93065 14.88698 -1.04367
y 3.85922 -4.50730 -0.64808
z 4.67139 -3.35893 1.31246
μ [Debye] 4.56944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27486779 Eh
Final Single Point Energy -970.30299769
CPCM Dielectric -0.02811041 Eh
Nuclear Repulsion 1902.78866414 Eh
Dispersion correction -0.028129897 Eh

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