Hydroprene_CONF96_octanol

Title:	Hydroprene_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350717
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_CONF96_octanol
O	4.016612	-1.332143	1.410773
O	3.791679	-0.980344	-0.785418
C	-3.782539	-0.086325	0.139619
C	-3.181174	1.022028	1.009451
C	-3.493373	2.444876	0.550192
C	-2.941272	2.812244	-0.828538
C	-1.442571	2.577762	-1.031103
C	-3.017661	-1.409097	0.324328
C	-5.265261	-0.277355	0.433349
C	-1.035967	2.946732	-2.453258
C	-0.595362	3.339898	-0.019508
C	-1.665423	-1.347442	-0.298960
C	-0.509410	-1.386774	0.371895
C	0.818117	-1.250307	-0.223185
C	0.897072	-1.055449	-1.703603
C	1.867971	-1.301476	0.624874
C	3.292543	-1.186791	0.299349
C	5.445370	-1.297007	1.316936
C	6.019104	-2.625840	0.879570
H	-3.683819	0.195495	-0.915088
H	-2.095702	0.900641	1.065414
H	-3.541061	0.890968	2.036159
H	-3.101735	3.141933	1.296522
H	-4.575841	2.606592	0.543942
H	-3.486305	2.259254	-1.600464
H	-3.160495	3.869479	-1.017947
H	-1.240137	1.508153	-0.900536
H	-3.588955	-2.214295	-0.150337
H	-2.944972	-1.654114	1.388430
H	-5.718017	-1.002990	-0.245224
H	-5.421701	-0.635564	1.454070
H	-5.819863	0.656693	0.326198
H	0.024933	2.755637	-2.628200
H	-1.214440	4.006241	-2.655008
H	-1.597927	2.373043	-3.193526
H	-0.807046	3.041096	1.008533
H	0.469505	3.168095	-0.189727
H	-0.769517	4.417068	-0.090976
H	-1.658986	-1.222410	-1.378274
H	-0.538335	-1.511256	1.451036
H	0.360309	-0.148466	-1.991760
H	0.410871	-1.883929	-2.222114
H	1.912698	-0.975855	-2.070602
H	1.656142	-1.452488	1.677340
H	5.779650	-1.053168	2.324797
H	5.766898	-0.488886	0.657554
H	5.696809	-3.432883	1.538461
H	5.741176	-2.880927	-0.142628
H	7.107923	-2.576879	0.924370

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	C17	1.334416
O1	C18	1.432267
O2	C17	1.211807
C3	C8	1.539117
C3	H20	1.096164
C3	C9	1.523560
C3	C4	1.531892
C4	H21	1.093671
C4	C5	1.527378
C4	H22	1.095821
C5	H24	1.094499
C5	H23	1.093745
C5	C6	1.529925
C6	H26	1.096212
C6	H25	1.094865
C6	C7	1.530398
C7	C10	1.524464
C7	H27	1.096399
C7	C11	1.523791
C8	H29	1.094363
C8	H28	1.095458
C8	C12	1.490247
C9	H32	1.091563
C9	H31	1.093004
C9	H30	1.091785
C10	H33	1.092076
C10	H35	1.092206
C10	H34	1.093213
C11	H37	1.091986
C11	H38	1.093496
C11	H36	1.091312
C12	H39	1.086551
C12	C13	1.337146
C13	C14	1.461188
C13	H40	1.086682
C14	C16	1.350561
C14	C15	1.495273
C15	H43	1.082829
C15	H41	1.092597
C15	H42	1.091615
C16	C17	1.465785
C16	H44	1.084141
C18	C19	1.512037
C18	H46	1.091432
C18	H45	1.089488
C19	H49	1.090840
C19	H48	1.089588
C19	H47	1.090564

Solvation input


CPCM Dielectric	-0.01633262Eh
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	-816.42659294	Eh
Nuclear Repulsion	1465.63276146	Eh
Electronic Energy	-2282.05935440	Eh
One Electron Energy	-4016.54411934	Eh
Two Electron Energy	1734.48476494	Eh
Potential Energy	-1628.87178066	Eh
Kinetic Energy	812.44518772	Eh
Virial Ratio	2.00490052
Dispersion correction	-0.022445535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.84799	17.89264	-0.95534
y	11.96470	-12.15363	-0.18893
z	-3.35227	3.91272	0.56045
μ [Debye]			2.85597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42659294	Eh
Final Single Point Energy	-816.44903848
CPCM Dielectric	-0.01633262	Eh
Nuclear Repulsion	1465.63276146	Eh
Dispersion correction	-0.022445535	Eh

Report data

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