GENERAL INFO

Title: Methoprene_CONF500_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349605
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 1.405214
O1 C7 1.427079
O2 C20 1.442585
O2 C19 1.332804
O3 C19 1.212280
C4 H24 1.093107
C4 H23 1.094887
C4 C6 1.524646
C4 C5 1.524873
C5 H26 1.095829
C5 H25 1.094660
C5 C7 1.536506
C6 H27 1.096462
C6 H28 1.096339
C6 C8 1.529851
C7 C11 1.528233
C7 C10 1.524386
C8 C12 1.524607
C8 H29 1.096345
C8 C9 1.543080
C9 H30 1.094364
C9 H31 1.093262
C9 C13 1.493230
C10 H34 1.092100
C10 H33 1.090641
C10 H32 1.091437
C11 H36 1.091969
C11 H37 1.091549
C11 H35 1.092540
C12 H40 1.093087
C12 H38 1.092451
C12 H39 1.091083
C13 C15 1.337575
C13 H41 1.085624
C14 H43 1.095950
C14 H42 1.091409
C14 H44 1.096043
C15 C16 1.461588
C15 H45 1.087038
C16 C18 1.350508
C16 C17 1.495990
C17 H47 1.091657
C17 H46 1.083030
C17 H48 1.092282
C18 H49 1.084528
C18 C19 1.466948
C20 C21 1.516688
C20 H50 1.092624
C20 C22 1.513511
C21 H52 1.090171
C21 H51 1.090873
C21 H53 1.091791
C22 H55 1.090797
C22 H54 1.090218
C22 H56 1.091723

Solvation input

CPCM Dielectric -0.02260749Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -970.28750272 Eh
Nuclear Repulsion 1774.56759051 Eh
Electronic Energy -2744.85509324 Eh
One Electron Energy -4841.52416151 Eh
Two Electron Energy 2096.66906827 Eh
Potential Energy -1935.87173277 Eh
Kinetic Energy 965.58423005 Eh
Virial Ratio 2.00487091
Dispersion correction -0.024291328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.70888 18.09596 -0.61293
y 11.89842 -12.14328 -0.24485
z 3.48132 -3.42672 0.05460
μ [Debye] 1.68338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28750272 Eh
Final Single Point Energy -970.31179405
CPCM Dielectric -0.02260749 Eh
Nuclear Repulsion 1774.56759051 Eh
Dispersion correction -0.024291328 Eh

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