GENERAL INFO

Title: Methoprene_CONF195_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349686
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 C7 1.427232
O1 C14 1.404960
O2 C20 1.442359
O2 C19 1.332908
O3 C19 1.212524
C4 H24 1.094397
C4 C6 1.524687
C4 H23 1.093456
C4 C5 1.524948
C5 H25 1.094584
C5 C7 1.536080
C5 H26 1.095590
C6 H28 1.096671
C6 H27 1.095424
C6 C8 1.530289
C7 C10 1.523959
C7 C11 1.528464
C8 H29 1.097480
C8 C12 1.523982
C8 C9 1.537781
C9 H31 1.095143
C9 H30 1.094488
C9 C13 1.490292
C10 H33 1.091096
C10 H32 1.092031
C10 H34 1.090491
C11 H37 1.092248
C11 H36 1.090926
C11 H35 1.091661
C12 H38 1.091545
C12 H39 1.093267
C12 H40 1.091312
C13 H41 1.086731
C13 C15 1.337291
C14 H44 1.095407
C14 H43 1.091077
C14 H42 1.095421
C15 H45 1.086773
C15 C16 1.461610
C16 C18 1.350794
C16 C17 1.495576
C17 H47 1.091817
C17 H46 1.082662
C17 H48 1.091651
C18 H49 1.084309
C18 C19 1.466929
C20 C21 1.513924
C20 C22 1.516546
C20 H50 1.092645
C21 H52 1.091523
C21 H53 1.090203
C21 H51 1.090773
C22 H56 1.090754
C22 H54 1.089996
C22 H55 1.091531

Solvation input

CPCM Dielectric -0.02304310Eh

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 -970.28937394 Eh
Nuclear Repulsion 1727.90164277 Eh
Electronic Energy -2698.19101671 Eh
One Electron Energy -4748.17699243 Eh
Two Electron Energy 2049.98597572 Eh
Potential Energy -1935.88463923 Eh
Kinetic Energy 965.59526529 Eh
Virial Ratio 2.00486136
Dispersion correction -0.023517881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.37488 24.30785 -1.06703
y 4.77436 -4.83455 -0.06019
z 5.79808 -4.48492 1.31317
μ [Debye] 4.30350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28937394 Eh
Final Single Point Energy -970.31289182
CPCM Dielectric -0.0230431 Eh
Nuclear Repulsion 1727.90164277 Eh
Dispersion correction -0.023517881 Eh

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