Hydroprene_CONF372_octanol

Title:	Hydroprene_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350815
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_CONF372_octanol
O	4.082352	-1.274292	0.772882
O	3.477271	-2.725519	-0.808477
C	-3.943713	-0.463570	-0.217262
C	-3.203072	0.627653	-0.996919
C	-2.657952	1.782637	-0.164139
C	-1.880954	2.783485	-1.012036
C	-1.240461	3.930561	-0.228075
C	-3.047988	-1.161177	0.819976
C	-5.213172	0.054557	0.448777
C	-0.328570	4.749953	-1.134135
C	-2.281135	4.830235	0.430281
C	-1.817177	-1.744171	0.216721
C	-0.569086	-1.428479	0.579083
C	0.645264	-1.979140	-0.018458
C	0.477798	-2.970590	-1.125337
C	1.823070	-1.539234	0.475706
C	3.171203	-1.929641	0.053143
C	5.465912	-1.526467	0.495402
C	6.288260	-0.685328	1.438993
H	-4.242473	-1.224184	-0.948364
H	-3.880754	1.026970	-1.759349
H	-2.375902	0.169594	-1.550006
H	-1.995994	1.401332	0.620642
H	-3.481158	2.285677	0.350263
H	-1.093075	2.244279	-1.550458
H	-2.539154	3.201764	-1.783589
H	-0.621447	3.490820	0.563753
H	-3.630113	-1.968301	1.279373
H	-2.785794	-0.470856	1.626142
H	-4.995234	0.761092	1.252095
H	-5.858756	0.562529	-0.270615
H	-5.790632	-0.762964	0.885209
H	0.167616	5.552617	-0.584660
H	-0.892967	5.210847	-1.949076
H	0.450803	4.131165	-1.583812
H	-2.945638	5.272827	-0.316953
H	-2.903891	4.291659	1.146077
H	-1.807073	5.650745	0.972954
H	-1.982867	-2.463592	-0.580604
H	-0.424951	-0.703669	1.376076
H	1.417855	-3.330679	-1.523501
H	-0.090483	-2.526055	-1.944649
H	-0.096071	-3.831561	-0.777156
H	1.791856	-0.812001	1.279354
H	5.687465	-1.271157	-0.543656
H	5.685274	-2.588027	0.632270
H	7.346350	-0.861419	1.243653
H	6.098510	0.379746	1.302420
H	6.096568	-0.942416	2.481263

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	1.333304
O1	C18	1.433466
O2	C17	1.212225
C3	C4	1.532051
C3	H20	1.096495
C3	C9	1.524333
C3	C8	1.537804
C4	H22	1.095415
C4	C5	1.524686
C4	H21	1.095448
C5	H24	1.093310
C5	H23	1.095200
C5	C6	1.524583
C6	H25	1.096082
C6	H26	1.097032
C6	C7	1.529905
C7	C11	1.525073
C7	C10	1.524432
C7	H27	1.097061
C8	C12	1.489528
C8	H28	1.096068
C8	H29	1.093249
C9	H30	1.091791
C9	H32	1.091913
C9	H31	1.091943
C10	H33	1.091967
C10	H35	1.092030
C10	H34	1.093205
C11	H38	1.092001
C11	H37	1.090987
C11	H36	1.093531
C12	H39	1.086622
C12	C13	1.337422
C13	C14	1.461140
C13	H40	1.086887
C14	C15	1.495393
C14	C16	1.350904
C15	H42	1.091708
C15	H43	1.091708
C15	H41	1.082546
C16	C17	1.465756
C16	H44	1.084293
C18	H45	1.092662
C18	H46	1.092594
C18	C19	1.508024
C19	H47	1.090284
C19	H49	1.090489
C19	H48	1.090431

Solvation input


CPCM Dielectric	-0.01693717Eh
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	-816.42990054	Eh
Nuclear Repulsion	1415.39730946	Eh
Electronic Energy	-2231.82720999	Eh
One Electron Energy	-3916.07756941	Eh
Two Electron Energy	1684.25035941	Eh
Potential Energy	-1628.87361926	Eh
Kinetic Energy	812.44371872	Eh
Virial Ratio	2.00490641
Dispersion correction	-0.019525961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.49656	17.63788	-0.85869
y	20.66913	-20.15698	0.51215
z	-0.56330	1.10894	0.54563
μ [Debye]			2.89514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42990054	Eh
Final Single Point Energy	-816.4494265
CPCM Dielectric	-0.01693717	Eh
Nuclear Repulsion	1415.39730946	Eh
Dispersion correction	-0.019525961	Eh

Report data

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