Hydroprene_CONF36_octanol

Title:	Hydroprene_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350818
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_CONF36_octanol
O	3.901543	-1.274424	1.264103
O	3.483046	-1.958335	-0.822411
C	-4.110684	-0.276089	0.092885
C	-3.469255	1.114778	-0.017734
C	-2.607725	1.334918	-1.257239
C	-2.073543	2.759311	-1.390800
C	-1.124445	3.228309	-0.285367
C	-3.196365	-1.299891	0.785457
C	-5.433041	-0.199018	0.849141
C	0.120566	2.353903	-0.191343
C	-0.737249	4.685702	-0.510881
C	-1.910856	-1.563333	0.081821
C	-0.703186	-1.420737	0.639077
C	0.570958	-1.661218	-0.032490
C	0.524822	-2.093911	-1.463119
C	1.689034	-1.450124	0.695992
C	3.080783	-1.598594	0.262702
C	5.315766	-1.326495	1.040740
C	5.831757	-0.083818	0.351211
H	-4.323488	-0.643259	-0.918789
H	-2.891189	1.310878	0.892132
H	-4.263779	1.869159	-0.029365
H	-3.212843	1.112607	-2.142278
H	-1.778810	0.623087	-1.282218
H	-1.556011	2.852454	-2.352774
H	-2.923454	3.449668	-1.441503
H	-1.651132	3.170558	0.673872
H	-3.744879	-2.246865	0.855486
H	-3.002057	-0.974601	1.812287
H	-5.290201	0.202780	1.855617
H	-6.144351	0.450179	0.335741
H	-5.897958	-1.181754	0.950785
H	0.669840	2.346083	-1.136968
H	-0.118417	1.318631	0.057603
H	0.802631	2.718192	0.579843
H	-1.615141	5.334065	-0.551623
H	-0.092878	5.057456	0.288465
H	-0.194885	4.808706	-1.452228
H	-1.996648	-1.901348	-0.947116
H	-0.643331	-1.084541	1.670678
H	0.021938	-1.334987	-2.066670
H	-0.059048	-3.010690	-1.563102
H	1.504205	-2.268733	-1.890046
H	1.564984	-1.125662	1.723090
H	5.581869	-2.227632	0.485524
H	5.747219	-1.414097	2.037384
H	5.570269	0.816657	0.907883
H	6.920073	-0.133435	0.294967
H	5.452888	0.014946	-0.665456

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	1.334742
O1	C18	1.432700
O2	C17	1.211899
C3	C8	1.537467
C3	H20	1.097080
C3	C9	1.525284
C3	C4	1.535636
C4	H21	1.095660
C4	H22	1.095671
C4	C5	1.525473
C5	H23	1.094936
C5	C6	1.527116
C5	H24	1.092899
C6	H25	1.096316
C6	H26	1.096135
C6	C7	1.530597
C7	C11	1.524720
C7	H27	1.095844
C7	C10	1.524296
C8	H29	1.094509
C8	H28	1.096600
C8	C12	1.488972
C9	H30	1.093087
C9	H32	1.091902
C9	H31	1.091329
C10	H33	1.093604
C10	H34	1.091272
C10	H35	1.092084
C11	H36	1.092121
C11	H37	1.091957
C11	H38	1.093354
C12	C13	1.337660
C12	H39	1.086428
C13	C14	1.460232
C13	H40	1.086651
C14	C15	1.495343
C14	C16	1.351052
C15	H41	1.092306
C15	H42	1.091506
C15	H43	1.082599
C16	H44	1.084248
C16	C17	1.465179
C18	H46	1.089553
C18	H45	1.091386
C18	C19	1.511934
C19	H47	1.090465
C19	H48	1.090897
C19	H49	1.089453

Solvation input


CPCM Dielectric	-0.01630996Eh
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	-816.42621351	Eh
Nuclear Repulsion	1464.45068500	Eh
Electronic Energy	-2280.87689851	Eh
One Electron Energy	-4014.31634443	Eh
Two Electron Energy	1733.43944592	Eh
Potential Energy	-1628.87258119	Eh
Kinetic Energy	812.44636768	Eh
Virial Ratio	2.00489860
Dispersion correction	-0.022024931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.53427	15.54262	-0.99165
y	17.13394	-16.82470	0.30924
z	-2.80663	3.37114	0.56451
μ [Debye]			3.00499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42621351	Eh
Final Single Point Energy	-816.44823844
CPCM Dielectric	-0.01630996	Eh
Nuclear Repulsion	1464.450685	Eh
Dispersion correction	-0.022024931	Eh

Report data

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