Hydroprene_CONF55_octanol

Title:	Hydroprene_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350768
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF55_octanol
O	3.861855	-1.247985	0.964263
O	3.382082	-1.710659	-1.164724
C	-4.186751	-0.340735	0.202033
C	-3.622995	1.067634	0.426169
C	-2.539444	1.514196	-0.549879
C	-2.022355	2.916175	-0.249690
C	-0.839031	3.359094	-1.114025
C	-3.258180	-1.455090	0.718648
C	-5.548678	-0.472536	0.876534
C	-0.548723	4.839928	-0.896770
C	0.412793	2.532077	-0.836099
C	-1.979346	-1.603528	-0.030516
C	-0.759464	-1.557843	0.516096
C	0.494064	-1.650995	-0.227534
C	0.404049	-1.875386	-1.703454
C	1.635525	-1.491687	0.477791
C	3.010294	-1.505041	-0.029192
C	5.261004	-1.197371	0.657936
C	5.999422	-0.868979	1.931222
H	-4.328490	-0.491234	-0.875561
H	-3.242721	1.135627	1.452605
H	-4.449290	1.785010	0.370060
H	-2.935588	1.483953	-1.570972
H	-1.709985	0.808065	-0.526618
H	-2.843368	3.631695	-0.371011
H	-1.725950	2.976039	0.805077
H	-1.114612	3.218867	-2.166598
H	-3.802342	-2.403646	0.634641
H	-3.061023	-1.302360	1.784277
H	-5.473356	-0.306759	1.954322
H	-6.258045	0.257147	0.482094
H	-5.979194	-1.464455	0.725880
H	-0.283086	5.039362	0.144854
H	-1.415192	5.459070	-1.138399
H	0.282151	5.182375	-1.517057
H	0.719484	2.626074	0.209168
H	0.268532	1.469653	-1.039930
H	1.250390	2.863458	-1.453412
H	-2.083286	-1.749614	-1.102300
H	-0.671985	-1.397321	1.587201
H	-0.140519	-1.054494	-2.175324
H	-0.159609	-2.785898	-1.914832
H	1.370655	-1.956905	-2.184231
H	1.546698	-1.318718	1.544439
H	5.446604	-0.436374	-0.103710
H	5.588452	-2.159140	0.256226
H	5.844565	-1.629471	2.697208
H	7.068461	-0.821604	1.722544
H	5.697318	0.097915	2.335040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.433184
O1	C17	1.333487
O2	C17	1.212410
C3	H20	1.097246
C3	C8	1.539780
C3	C9	1.525506
C3	C4	1.533480
C4	H21	1.096723
C4	H22	1.095692
C4	C5	1.525179
C5	H24	1.089571
C5	H23	1.095662
C5	C6	1.524152
C6	H25	1.095787
C6	H26	1.097257
C6	C7	1.530852
C7	H27	1.097050
C7	C10	1.524581
C7	C11	1.525865
C8	H28	1.096781
C8	H29	1.094423
C8	C12	1.489529
C9	H30	1.093061
C9	H32	1.091762
C9	H31	1.091431
C10	H35	1.091960
C10	H33	1.093306
C10	H34	1.092012
C11	H38	1.091997
C11	H37	1.091377
C11	H36	1.093379
C12	H39	1.086676
C12	C13	1.337529
C13	H40	1.086594
C13	C14	1.460478
C14	C15	1.495591
C14	C16	1.351220
C15	H41	1.092282
C15	H43	1.082644
C15	H42	1.091523
C16	H44	1.084226
C16	C17	1.465333
C18	H46	1.092517
C18	H45	1.092551
C18	C19	1.508098
C19	H49	1.090514
C19	H48	1.090246
C19	H47	1.090442

Solvation input


CPCM Dielectric	-0.01699726Eh
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	-816.42771776	Eh
Nuclear Repulsion	1448.74631441	Eh
Electronic Energy	-2265.17403217	Eh
One Electron Energy	-3982.87719686	Eh
Two Electron Energy	1717.70316469	Eh
Potential Energy	-1628.87042906	Eh
Kinetic Energy	812.44271130	Eh
Virial Ratio	2.00490497
Dispersion correction	-0.020940778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67552	14.71174	-0.96378
y	16.08924	-15.87485	0.21439
z	0.59161	0.02267	0.61427
μ [Debye]			2.95568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42771776	Eh
Final Single Point Energy	-816.44865854
CPCM Dielectric	-0.01699726	Eh
Nuclear Repulsion	1448.74631441	Eh
Dispersion correction	-0.020940778	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License