GENERAL INFO

Title: Methoprene_CONF368_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349462
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 1.408059
O1 C7 1.429615
O2 C20 1.444412
O2 C19 1.333958
O3 C19 1.214941
C4 H24 1.092767
C4 H23 1.093148
C4 C6 1.528618
C4 C5 1.526270
C5 H26 1.094098
C5 H25 1.095330
C5 C7 1.531519
C6 H27 1.095215
C6 C8 1.531327
C6 H28 1.095138
C7 C11 1.527412
C7 C10 1.527919
C8 C12 1.523634
C8 H29 1.096488
C8 C9 1.535934
C9 C13 1.489716
C9 H31 1.094284
C9 H30 1.096037
C10 H33 1.090642
C10 H32 1.091932
C10 H34 1.091229
C11 H36 1.090941
C11 H35 1.091036
C11 H37 1.091237
C12 H38 1.090936
C12 H40 1.091390
C12 H39 1.092666
C13 C15 1.337181
C13 H41 1.086618
C14 H44 1.094206
C14 H43 1.094381
C14 H42 1.090335
C15 C16 1.460718
C15 H45 1.086463
C16 C17 1.495174
C16 C18 1.351396
C17 H46 1.081996
C17 H47 1.091453
C17 H48 1.091261
C18 H49 1.083835
C18 C19 1.464543
C20 C22 1.513578
C20 H50 1.092346
C20 C21 1.515802
C21 H51 1.091030
C21 H52 1.090251
C21 H53 1.089574
C22 H54 1.091090
C22 H55 1.089680
C22 H56 1.090352

Solvation input

CPCM Dielectric -0.02780879Eh

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 -970.27352340 Eh
Nuclear Repulsion 1785.52704483 Eh
Electronic Energy -2755.80056823 Eh
One Electron Energy -4863.89641831 Eh
Two Electron Energy 2108.09585009 Eh
Potential Energy -1935.88819986 Eh
Kinetic Energy 965.61467646 Eh
Virial Ratio 2.00482475
Dispersion correction -0.024129364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.58041 18.92403 -0.65639
y 10.29596 -10.12389 0.17207
z 4.55601 -3.87916 0.67685
μ [Debye] 2.43612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2735234 Eh
Final Single Point Energy -970.29765276
CPCM Dielectric -0.02780879 Eh
Nuclear Repulsion 1785.52704483 Eh
Dispersion correction -0.024129364 Eh

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