Hydroprene_CONF6_octanol

Title:	Hydroprene_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350763
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_CONF6_octanol
O	3.830661	-1.576220	1.217520
O	3.432785	-1.749781	-0.974661
C	-4.182015	-0.324045	0.090102
C	-3.639901	1.083131	0.368315
C	-2.484491	1.539780	-0.516328
C	-2.023733	2.956572	-0.193979
C	-0.785915	3.414266	-0.969844
C	-3.274291	-1.445337	0.627111
C	-5.574757	-0.475731	0.693938
C	-0.548113	4.905459	-0.760669
C	0.458886	2.623196	-0.578874
C	-1.965988	-1.580833	-0.072413
C	-0.771478	-1.598930	0.529213
C	0.512133	-1.689415	-0.161280
C	0.484412	-1.801874	-1.652329
C	1.623344	-1.636926	0.606165
C	3.019044	-1.663339	0.161403
C	5.246392	-1.548191	0.997133
C	5.740670	-0.169827	0.621046
H	-4.270564	-0.453016	-0.995987
H	-3.340942	1.144365	1.421641
H	-4.462169	1.798000	0.252717
H	-2.790783	1.489469	-1.567269
H	-1.646027	0.851452	-0.412855
H	-2.847885	3.651210	-0.391525
H	-1.813637	3.037628	0.879803
H	-0.973587	3.248413	-2.037915
H	-3.813352	-2.392867	0.504649
H	-3.120803	-1.312928	1.702660
H	-5.553557	-0.337052	1.777816
H	-6.266639	0.261492	0.282879
H	-5.993330	-1.464644	0.496941
H	-0.373355	5.132045	0.294429
H	-1.405225	5.498763	-1.085727
H	0.323089	5.255245	-1.318459
H	0.685628	2.750729	0.483150
H	0.352256	1.552962	-0.764002
H	1.332490	2.958070	-1.141842
H	-2.024708	-1.671026	-1.153626
H	-0.729181	-1.502172	1.610626
H	-0.022337	-0.936822	-2.085362
H	-0.087338	-2.681595	-1.953866
H	1.469443	-1.872114	-2.095766
H	1.489578	-1.549570	1.678447
H	5.531427	-2.288989	0.248116
H	5.677676	-1.858512	1.948272
H	5.466614	0.569746	1.374077
H	6.829527	-0.187920	0.556023
H	5.357907	0.160086	-0.344190

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	1.433056
O1	C17	1.334801
O2	C17	1.212145
C3	H20	1.097298
C3	C8	1.539363
C3	C9	1.525568
C3	C4	1.533439
C4	H21	1.096641
C4	H22	1.095685
C4	C5	1.525154
C5	H24	1.089736
C5	H23	1.095821
C5	C6	1.524305
C6	H25	1.095798
C6	H26	1.097141
C6	C7	1.530896
C7	H27	1.097043
C7	C10	1.524454
C7	C11	1.525837
C8	H28	1.096994
C8	H29	1.094485
C8	C12	1.489748
C9	H30	1.092919
C9	H32	1.091769
C9	H31	1.091406
C10	H35	1.092004
C10	H33	1.093212
C10	H34	1.091931
C11	H37	1.091349
C11	H38	1.091905
C11	H36	1.093422
C12	H39	1.086556
C12	C13	1.337586
C13	H40	1.086557
C13	C14	1.460351
C14	C15	1.495541
C14	C16	1.351487
C15	H41	1.092075
C15	H43	1.082523
C15	H42	1.091665
C16	H44	1.084119
C16	C17	1.465090
C18	H45	1.091354
C18	H46	1.089482
C18	C19	1.511833
C19	H49	1.089509
C19	H47	1.090473
C19	H48	1.090947

Solvation input


CPCM Dielectric	-0.01647962Eh
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	-816.42677030	Eh
Nuclear Repulsion	1452.20785739	Eh
Electronic Energy	-2268.63462769	Eh
One Electron Energy	-3989.85776509	Eh
Two Electron Energy	1721.22313740	Eh
Potential Energy	-1628.87174798	Eh
Kinetic Energy	812.44497768	Eh
Virial Ratio	2.00490100
Dispersion correction	-0.021079837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.96298	14.97606	-0.98692
y	17.96659	-17.78086	0.18573
z	-1.66583	2.19539	0.52956
μ [Debye]			2.88575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4267703	Eh
Final Single Point Energy	-816.44785014
CPCM Dielectric	-0.01647962	Eh
Nuclear Repulsion	1452.20785739	Eh
Dispersion correction	-0.021079837	Eh

Report data

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