Hydroprene_CONF188_octanol

Title:	Hydroprene_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350877
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_CONF188_octanol
O	4.263179	-1.997035	1.357615
O	3.801506	-2.650238	-0.728965
C	-3.563774	-0.191867	-0.113736
C	-2.761671	1.103982	-0.240673
C	-3.338998	2.110379	-1.230853
C	-2.405889	3.285030	-1.516502
C	-2.053160	4.165968	-0.315494
C	-2.800546	-1.233961	0.720195
C	-4.943215	0.045926	0.488717
C	-1.051428	5.239477	-0.726505
C	-3.290643	4.800886	0.308163
C	-1.528655	-1.668674	0.075814
C	-0.318232	-1.594291	0.639312
C	0.932619	-2.002225	0.002900
C	0.857576	-2.505109	-1.403628
C	2.058077	-1.885441	0.740777
C	3.427746	-2.222504	0.341493
C	5.660917	-2.252382	1.167329
C	6.364452	-1.109505	0.470714
H	-3.698793	-0.608916	-1.120059
H	-1.740098	0.863749	-0.555063
H	-2.669804	1.556550	0.753354
H	-4.307448	2.480539	-0.883543
H	-3.540745	1.596570	-2.176873
H	-1.478375	2.895639	-1.951376
H	-2.856950	3.917408	-2.290048
H	-1.572571	3.541345	0.446064
H	-3.443888	-2.112968	0.843941
H	-2.607859	-0.842007	1.723752
H	-5.541069	0.729912	-0.114898
H	-5.505975	-0.886146	0.571261
H	-4.866237	0.473753	1.491810
H	-0.756284	5.858119	0.123570
H	-1.472176	5.904882	-1.485121
H	-0.141905	4.801448	-1.143136
H	-3.837490	5.399094	-0.425927
H	-3.983189	4.057190	0.706084
H	-3.022309	5.462273	1.134536
H	-1.631177	-2.064657	-0.931132
H	-0.235362	-1.198012	1.647881
H	0.400604	-1.752430	-2.048707
H	0.219774	-3.389922	-1.454971
H	1.823774	-2.762677	-1.818523
H	1.960032	-1.503985	1.751023
H	5.807528	-3.192160	0.632217
H	6.054906	-2.381982	2.174731
H	6.235747	-0.172676	1.013825
H	7.433411	-1.323019	0.428026
H	6.015287	-0.968282	-0.551691

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	1.334649
O1	C18	1.433556
O2	C17	1.211831
C3	C9	1.523927
C3	C4	1.529283
C3	H20	1.097655
C3	C8	1.537504
C4	H22	1.096060
C4	H21	1.095520
C4	C5	1.525319
C5	C6	1.527119
C5	H23	1.093407
C5	H24	1.095288
C6	H26	1.096235
C6	C7	1.530650
C6	H25	1.095912
C7	H27	1.095943
C7	C11	1.524281
C7	C10	1.524736
C8	C12	1.490607
C8	H28	1.096292
C8	H29	1.094478
C9	H32	1.093232
C9	H31	1.091911
C9	H30	1.090696
C10	H33	1.091996
C10	H35	1.092100
C10	H34	1.093294
C11	H36	1.093518
C11	H38	1.091938
C11	H37	1.091350
C12	C13	1.337231
C12	H39	1.086855
C13	H40	1.086792
C13	C14	1.461526
C14	C15	1.495608
C14	C16	1.350836
C15	H41	1.091548
C15	H42	1.091935
C15	H43	1.082598
C16	C17	1.465958
C16	H44	1.084306
C18	H46	1.089441
C18	H45	1.091340
C18	C19	1.512085
C19	H47	1.090497
C19	H48	1.090910
C19	H49	1.089574

Solvation input


CPCM Dielectric	-0.01632729Eh
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	-816.42888122	Eh
Nuclear Repulsion	1397.84586727	Eh
Electronic Energy	-2214.27474849	Eh
One Electron Energy	-3881.01628428	Eh
Two Electron Energy	1666.74153579	Eh
Potential Energy	-1628.86937806	Eh
Kinetic Energy	812.44049683	Eh
Virial Ratio	2.00490914
Dispersion correction	-0.019384930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49722	20.62276	-0.87446
y	22.87727	-22.52595	0.35132
z	-3.22041	3.76621	0.54580
μ [Debye]			2.76812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42888122	Eh
Final Single Point Energy	-816.44826615
CPCM Dielectric	-0.01632729	Eh
Nuclear Repulsion	1397.84586727	Eh
Dispersion correction	-0.019384930	Eh

Report data

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