Hydroprene_CONF26_octanol

Title:	Hydroprene_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350846
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_CONF26_octanol
O	3.548197	-0.598651	1.180742
O	3.265718	-1.082143	-0.983451
C	-4.210107	-0.331562	0.156420
C	-3.425233	0.914456	0.590783
C	-2.494504	1.491550	-0.475050
C	-1.454456	2.434513	0.115983
C	-0.551305	3.133880	-0.901003
C	-3.435799	-1.628038	0.469602
C	-5.574607	-0.388978	0.833538
C	0.386133	4.106896	-0.193651
C	0.250343	2.144790	-1.741421
C	-2.105992	-1.707072	-0.196686
C	-0.935074	-1.584070	0.437963
C	0.369646	-1.527902	-0.216012
C	0.422531	-1.822187	-1.681420
C	1.420389	-1.172829	0.555790
C	2.808303	-0.967672	0.133040
C	4.946392	-0.354027	0.987127
C	5.756621	-1.629948	1.022893
H	-4.372747	-0.283246	-0.927169
H	-2.848365	0.672735	1.491737
H	-4.124800	1.698437	0.897677
H	-3.092311	2.018790	-1.226679
H	-1.992613	0.682199	-1.007948
H	-1.964057	3.196716	0.716854
H	-0.825985	1.871446	0.817922
H	-1.191268	3.712180	-1.578916
H	-4.044877	-2.479829	0.148914
H	-3.316711	-1.710452	1.554390
H	-5.474910	-0.407417	1.921819
H	-6.180348	0.481405	0.575096
H	-6.134784	-1.279055	0.539514
H	1.054552	3.579363	0.492031
H	-0.166101	4.845608	0.391267
H	1.010897	4.651819	-0.904269
H	-0.389626	1.495730	-2.340575
H	0.914518	2.665686	-2.434275
H	0.874524	1.505154	-1.110736
H	-2.124767	-1.825617	-1.276390
H	-0.937909	-1.447365	1.515996
H	1.432027	-1.898883	-2.065782
H	-0.091946	-1.039172	-2.243639
H	-0.097325	-2.756553	-1.898183
H	1.232958	-0.990805	1.608039
H	5.228566	0.298163	1.812838
H	5.113514	0.195518	0.059423
H	6.816847	-1.382286	0.955524
H	5.602049	-2.172949	1.955996
H	5.518732	-2.293788	0.192031

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	1.334653
O1	C18	1.432577
O2	C17	1.211975
C3	C8	1.542234
C3	H20	1.096791
C3	C9	1.524351
C3	C4	1.535337
C4	H21	1.096779
C4	H22	1.094625
C4	C5	1.528167
C5	C6	1.523220
C5	H24	1.091295
C5	H23	1.095583
C6	H25	1.096217
C6	H26	1.097606
C6	C7	1.529397
C7	H27	1.097064
C7	C10	1.525089
C7	C11	1.525530
C8	H29	1.094413
C8	H28	1.095155
C8	C12	1.489487
C9	H31	1.091458
C9	H30	1.092994
C9	H32	1.092010
C10	H35	1.091902
C10	H34	1.092148
C10	H33	1.093268
C11	H36	1.090791
C11	H38	1.093846
C11	H37	1.092020
C12	H39	1.086355
C12	C13	1.337519
C13	H40	1.086670
C13	C14	1.460525
C14	C15	1.495601
C14	C16	1.351228
C15	H41	1.082912
C15	H43	1.090998
C15	H42	1.092652
C16	C17	1.465303
C16	H44	1.084201
C18	H46	1.091130
C18	H45	1.089391
C18	C19	1.511861
C19	H49	1.089774
C19	H48	1.090607
C19	H47	1.090850

Solvation input


CPCM Dielectric	-0.01647771Eh
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	-816.42579122	Eh
Nuclear Repulsion	1488.60553488	Eh
Electronic Energy	-2305.03132610	Eh
One Electron Energy	-4062.73994851	Eh
Two Electron Energy	1757.70862241	Eh
Potential Energy	-1628.86950245	Eh
Kinetic Energy	812.44371123	Eh
Virial Ratio	2.00490136
Dispersion correction	-0.022957664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.60445	12.60397	-1.00049
y	11.05597	-10.96019	0.09579
z	-1.33837	1.87021	0.53183
μ [Debye]			2.89028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42579122	Eh
Final Single Point Energy	-816.44874888
CPCM Dielectric	-0.01647771	Eh
Nuclear Repulsion	1488.60553488	Eh
Dispersion correction	-0.022957664	Eh

Report data

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