GENERAL INFO

Title: Methoprene_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349641
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 1.404258
O1 C7 1.427195
O2 C20 1.444236
O2 C19 1.327456
O3 C19 1.213578
C4 H23 1.089731
C4 H24 1.094171
C4 C5 1.525180
C4 C6 1.525877
C5 C7 1.532426
C5 H25 1.096059
C5 H26 1.094111
C6 H28 1.096675
C6 H27 1.095387
C6 C8 1.533735
C7 C10 1.527396
C7 C11 1.527742
C8 C9 1.539790
C8 H29 1.097101
C8 C12 1.524839
C9 H31 1.094616
C9 C13 1.490092
C9 H30 1.096441
C10 H33 1.091410
C10 H34 1.092260
C10 H32 1.091009
C11 H36 1.091553
C11 H37 1.091429
C11 H35 1.091304
C12 H39 1.093062
C12 H38 1.091444
C12 H40 1.091881
C13 H41 1.086338
C13 C15 1.337673
C14 H42 1.089737
C14 H43 1.095729
C14 H44 1.095402
C15 C16 1.462276
C15 H45 1.086793
C16 C18 1.351086
C16 C17 1.496847
C17 H46 1.092621
C17 H47 1.082901
C17 H48 1.090627
C18 C19 1.467015
C18 H49 1.084904
C20 H50 1.092369
C20 C22 1.513733
C20 C21 1.515678
C21 H52 1.091657
C21 H51 1.089955
C21 H53 1.090711
C22 H56 1.090243
C22 H54 1.091288
C22 H55 1.091553

Solvation input

CPCM Dielectric -0.02430631Eh

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 -970.28391597 Eh
Nuclear Repulsion 1941.85855809 Eh
Electronic Energy -2912.14247406 Eh
One Electron Energy -5176.58989040 Eh
Two Electron Energy 2264.44741634 Eh
Potential Energy -1935.88577756 Eh
Kinetic Energy 965.60186159 Eh
Virial Ratio 2.00484885
Dispersion correction -0.029173861 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.28736 15.03789 -1.24947
y 10.92533 -9.80622 1.11911
z -8.10560 6.40672 -1.69888
μ [Debye] 6.06834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28391597 Eh
Final Single Point Energy -970.31308983
CPCM Dielectric -0.02430631 Eh
Nuclear Repulsion 1941.85855809 Eh
Dispersion correction -0.029173861 Eh

Report data Creative Commons License
This HTML file Creative Commons License