Hydroprene_CONF277_octanol

Title:	Hydroprene_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350842
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_CONF277_octanol
O	3.894080	-0.906359	0.668690
O	3.335729	-2.473109	-0.817315
C	-4.109746	-0.478770	-0.093313
C	-3.352171	0.545674	-0.943619
C	-2.692349	1.687367	-0.176661
C	-1.851919	2.575179	-1.087396
C	-1.142215	3.734572	-0.385349
C	-3.208627	-1.168706	0.946397
C	-5.329502	0.124243	0.592203
C	-0.096524	3.247137	0.612668
C	-0.500091	4.661918	-1.411356
C	-1.977155	-1.752934	0.344864
C	-0.734463	-1.377432	0.666075
C	0.489489	-1.884943	0.052223
C	0.347324	-2.942273	-0.995347
C	1.651660	-1.344725	0.479131
C	3.006629	-1.660913	0.020079
C	5.281030	-1.076945	0.350535
C	6.074759	-0.142783	1.228749
H	-4.465417	-1.256112	-0.779724
H	-4.043963	0.961420	-1.684170
H	-2.582730	0.023946	-1.523011
H	-2.063201	1.279584	0.618510
H	-3.452151	2.298486	0.321277
H	-1.100758	1.959902	-1.598030
H	-2.495778	2.979099	-1.876877
H	-1.896372	4.310520	0.165221
H	-3.789664	-1.968218	1.419250
H	-2.941545	-0.467655	1.741626
H	-5.048359	0.876798	1.331553
H	-5.993550	0.603372	-0.130144
H	-5.909915	-0.640672	1.112254
H	-0.532608	2.651151	1.415826
H	0.422931	4.084956	1.082390
H	0.658685	2.628904	0.118952
H	0.260650	4.137355	-1.995602
H	-1.237702	5.056752	-2.113141
H	-0.013895	5.514623	-0.932951
H	-2.135914	-2.505839	-0.422528
H	-0.604161	-0.614679	1.429313
H	-0.192815	-3.801786	-0.594148
H	1.295709	-3.290707	-1.384601
H	-0.244138	-2.563557	-1.831495
H	1.599536	-0.581239	1.247429
H	5.449444	-0.852800	-0.705567
H	5.577258	-2.114315	0.522910
H	7.135518	-0.257218	1.004585
H	5.809620	0.900516	1.054120
H	5.933381	-0.365179	2.286930

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	1.333273
O1	C18	1.433162
O2	C17	1.212105
C3	C9	1.523602
C3	C4	1.531805
C3	H20	1.096322
C3	C8	1.539163
C4	H22	1.095415
C4	H21	1.095371
C4	C5	1.525468
C5	H23	1.092891
C5	H24	1.094855
C5	C6	1.524458
C6	C7	1.529948
C6	H25	1.097067
C6	H26	1.095895
C7	H27	1.097085
C7	C11	1.524790
C7	C10	1.525484
C8	H29	1.093249
C8	H28	1.095634
C8	C12	1.489862
C9	H31	1.091929
C9	H32	1.091983
C9	H30	1.091796
C10	H35	1.093759
C10	H34	1.091977
C10	H33	1.091069
C11	H38	1.091954
C11	H36	1.093269
C11	H37	1.092001
C12	H39	1.086720
C12	C13	1.337334
C13	H40	1.086878
C13	C14	1.460288
C14	C16	1.350825
C14	C15	1.495179
C15	H42	1.082755
C15	H43	1.091969
C15	H41	1.091546
C16	H44	1.084394
C16	C17	1.465143
C18	H46	1.092520
C18	H45	1.092683
C18	C19	1.507954
C19	H47	1.090208
C19	H48	1.090535
C19	H49	1.090502

Solvation input


CPCM Dielectric	-0.01695728Eh
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	-816.42946217	Eh
Nuclear Repulsion	1443.30019245	Eh
Electronic Energy	-2259.72965462	Eh
One Electron Energy	-3971.92447978	Eh
Two Electron Energy	1712.19482517	Eh
Potential Energy	-1628.87796701	Eh
Kinetic Energy	812.44850484	Eh
Virial Ratio	2.00489995
Dispersion correction	-0.020514202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.58692	14.65050	-0.93643
y	17.96984	-17.41045	0.55938
z	-0.58660	1.10929	0.52269
μ [Debye]			3.07443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42946217	Eh
Final Single Point Energy	-816.44997637
CPCM Dielectric	-0.01695728	Eh
Nuclear Repulsion	1443.30019245	Eh
Dispersion correction	-0.020514202	Eh

Report data

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