GENERAL INFO

Title: Methoprene_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349595
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 1.405154
O1 C7 1.427640
O2 C20 1.442807
O2 C19 1.333156
O3 C19 1.212363
C4 H23 1.092654
C4 H24 1.094524
C4 C5 1.524091
C4 C6 1.523251
C5 C7 1.535876
C5 H25 1.095842
C5 H26 1.094609
C6 H28 1.096532
C6 H27 1.095442
C6 C8 1.529191
C7 C10 1.528594
C7 C11 1.524503
C8 H29 1.096110
C8 C9 1.541335
C8 C12 1.525115
C9 H31 1.095889
C9 H30 1.092222
C9 C13 1.491250
C10 H33 1.091511
C10 H32 1.092056
C10 H34 1.090928
C11 H35 1.092117
C11 H36 1.091161
C11 H37 1.090620
C12 H39 1.091764
C12 H40 1.092320
C12 H38 1.091935
C13 H41 1.085884
C13 C15 1.337690
C14 H42 1.095549
C14 H44 1.095304
C14 H43 1.090963
C15 C16 1.460659
C15 H45 1.087106
C16 C17 1.495454
C16 C18 1.350518
C17 H47 1.082904
C17 H48 1.091984
C17 H46 1.091768
C18 C19 1.465834
C18 H49 1.084152
C20 H50 1.092610
C20 C22 1.513562
C20 C21 1.516676
C21 H52 1.091569
C21 H51 1.089907
C21 H53 1.090789
C22 H54 1.091570
C22 H56 1.090866
C22 H55 1.090122

Solvation input

CPCM Dielectric -0.02217424Eh

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 -970.28825210 Eh
Nuclear Repulsion 1892.86975618 Eh
Electronic Energy -2863.15800828 Eh
One Electron Energy -5078.23271483 Eh
Two Electron Energy 2215.07470656 Eh
Potential Energy -1935.89446067 Eh
Kinetic Energy 965.60620857 Eh
Virial Ratio 2.00484881
Dispersion correction -0.027261005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.17763 14.14239 -1.03523
y 7.16966 -6.90059 0.26906
z 2.59037 -2.45981 0.13056
μ [Debye] 2.73895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2882521 Eh
Final Single Point Energy -970.31551311
CPCM Dielectric -0.02217424 Eh
Nuclear Repulsion 1892.86975618 Eh
Dispersion correction -0.027261005 Eh

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