Hydroprene_CONF2_octanol

Title:	Hydroprene_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350871
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_CONF2_octanol
O	3.760326	-1.422705	1.213438
O	3.387743	-1.752651	-0.965826
C	-4.188364	-0.303607	0.084040
C	-3.573157	1.064277	0.405703
C	-2.450888	1.524012	-0.519252
C	-1.879655	2.878497	-0.116696
C	-0.654065	3.320873	-0.920548
C	-3.332759	-1.482567	0.583417
C	-5.584622	-0.407748	0.689771
C	-0.316732	4.775835	-0.614449
C	0.557709	2.433184	-0.652432
C	-2.020402	-1.633621	-0.103949
C	-0.830339	-1.634640	0.506347
C	0.458719	-1.716686	-0.174585
C	0.443269	-1.876023	-1.661551
C	1.563251	-1.606303	0.595869
C	2.961970	-1.607908	0.159854
C	5.175002	-1.346759	0.999464
C	5.610106	0.026573	0.540233
H	-4.286171	-0.393880	-1.005019
H	-3.213505	1.054580	1.441781
H	-4.367512	1.818362	0.377417
H	-2.827748	1.579116	-1.546506
H	-1.653151	0.781686	-0.529263
H	-2.664361	3.637411	-0.211601
H	-1.610073	2.857909	0.946694
H	-0.901418	3.247938	-1.986835
H	-3.905237	-2.402714	0.415506
H	-3.189353	-1.396855	1.665044
H	-6.049213	-1.370962	0.469694
H	-5.552759	-0.298478	1.776861
H	-6.242973	0.371357	0.301573
H	-0.081836	4.910098	0.444912
H	-1.150111	5.440317	-0.851811
H	0.548466	5.117398	-1.186478
H	1.423619	2.760783	-1.231463
H	0.839382	2.464751	0.403624
H	0.378649	1.388183	-0.911633
H	-2.071180	-1.734917	-1.184621
H	-0.796537	-1.519727	1.586276
H	-0.059527	-1.024744	-2.125808
H	-0.125539	-2.764782	-1.940959
H	1.432211	-1.958757	-2.094245
H	1.420909	-1.481956	1.663478
H	5.498274	-2.119648	0.299931
H	5.611423	-1.577493	1.970674
H	6.699513	0.057902	0.492283
H	5.228774	0.273482	-0.450092
H	5.286957	0.799178	1.238746

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	1.432781
O1	C17	1.334808
O2	C17	1.212183
C3	H20	1.097162
C3	C8	1.539930
C3	C9	1.525546
C3	C4	1.533967
C4	H21	1.096769
C4	H22	1.095648
C4	C5	1.525249
C5	H24	1.089740
C5	H23	1.095587
C5	C6	1.524135
C6	C7	1.530995
C6	H25	1.095774
C6	H26	1.097222
C7	C10	1.524600
C7	C11	1.525868
C7	H27	1.097028
C8	H29	1.094454
C8	H28	1.096629
C8	C12	1.489151
C9	H32	1.091388
C9	H31	1.093032
C9	H30	1.091815
C10	H35	1.091994
C10	H33	1.093366
C10	H34	1.091970
C11	H36	1.091970
C11	H38	1.091455
C11	H37	1.093431
C12	C13	1.337427
C12	H39	1.086596
C13	H40	1.086552
C13	C14	1.460161
C14	C15	1.495558
C14	C16	1.351212
C15	H41	1.092252
C15	H43	1.082624
C15	H42	1.091560
C16	H44	1.084210
C16	C17	1.465103
C18	H45	1.091425
C18	H46	1.089473
C18	C19	1.512035
C19	H48	1.089551
C19	H49	1.090534
C19	H47	1.090912

Solvation input


CPCM Dielectric	-0.01652957Eh
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	-816.42645293	Eh
Nuclear Repulsion	1461.29642085	Eh
Electronic Energy	-2277.72287378	Eh
One Electron Energy	-4008.04133376	Eh
Two Electron Energy	1730.31845997	Eh
Potential Energy	-1628.87266464	Eh
Kinetic Energy	812.44621171	Eh
Virial Ratio	2.00489908
Dispersion correction	-0.021472383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37064	14.37887	-0.99177
y	17.66479	-17.41238	0.25241
z	-1.62792	2.13684	0.50892
μ [Debye]			2.90514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42645293	Eh
Final Single Point Energy	-816.44792531
CPCM Dielectric	-0.01652957	Eh
Nuclear Repulsion	1461.29642085	Eh
Dispersion correction	-0.021472383	Eh

Report data

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