Hydroprene_CONF378_octanol

Title:	Hydroprene_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350812
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_CONF378_octanol
O	4.106526	-1.324082	0.786513
O	3.496261	-2.746556	-0.819082
C	-3.923681	-0.458889	-0.215170
C	-3.195822	0.639532	-0.996942
C	-2.665351	1.803277	-0.166866
C	-1.918138	2.821826	-1.020225
C	-1.303431	3.987042	-0.242442
C	-3.019993	-1.147462	0.820626
C	-5.197400	0.046947	0.452499
C	-0.416971	4.826801	-1.155125
C	-2.363160	4.862516	0.418565
C	-1.794158	-1.737318	0.213636
C	-0.543297	-1.428829	0.572612
C	0.666633	-1.990965	-0.023162
C	0.492559	-2.985185	-1.126603
C	1.847252	-1.561705	0.473544
C	3.193319	-1.961919	0.053768
C	5.489584	-1.581380	0.512473
C	6.311272	-0.762689	1.476280
H	-4.216445	-1.222658	-0.945443
H	-3.878884	1.029292	-1.759556
H	-2.363415	0.190842	-1.549829
H	-1.987918	1.433758	0.610302
H	-3.493226	2.288725	0.356810
H	-1.119561	2.301890	-1.561767
H	-2.590702	3.221701	-1.789143
H	-0.669676	3.565515	0.547645
H	-3.598592	-1.950479	1.291758
H	-2.751283	-0.450561	1.618985
H	-4.986259	0.758122	1.253518
H	-5.850303	0.545464	-0.266878
H	-5.764583	-0.775872	0.892364
H	0.375546	4.226859	-1.607333
H	0.061260	5.643441	-0.610326
H	-0.997373	5.270736	-1.968237
H	-3.042596	5.285408	-0.326647
H	-2.968398	4.311857	1.140147
H	-1.906981	5.697024	0.955183
H	-1.966294	-2.458632	-0.580749
H	-0.393100	-0.702756	1.367330
H	-0.075182	-2.541917	-1.946941
H	-0.084538	-3.842184	-0.773790
H	1.430388	-3.351551	-1.524728
H	1.820369	-0.835299	1.278123
H	5.719613	-1.309135	-0.520441
H	5.700781	-2.646646	0.631900
H	6.128634	0.305882	1.358008
H	6.111125	-1.037456	2.512473
H	7.369549	-0.941375	1.284725

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	1.433230
O2	C17	1.212145
C3	C4	1.532147
C3	H20	1.096518
C3	C9	1.524471
C3	C8	1.537419
C4	H22	1.095403
C4	C5	1.524706
C4	H21	1.095476
C5	H24	1.093286
C5	H23	1.095194
C5	C6	1.524464
C6	H25	1.096050
C6	H26	1.097031
C6	C7	1.529882
C7	C11	1.525258
C7	C10	1.524466
C7	H27	1.097072
C8	C12	1.489644
C8	H28	1.096165
C8	H29	1.093276
C9	H30	1.091779
C9	H32	1.091883
C9	H31	1.091927
C10	H34	1.091976
C10	H33	1.092019
C10	H35	1.093204
C11	H38	1.091999
C11	H37	1.090972
C11	H36	1.093532
C12	H39	1.086725
C12	C13	1.337416
C13	C14	1.461121
C13	H40	1.086884
C14	C15	1.495445
C14	C16	1.350867
C15	H41	1.091683
C15	H42	1.091772
C15	H43	1.082705
C16	C17	1.465701
C16	H44	1.084313
C18	H45	1.092677
C18	H46	1.092547
C18	C19	1.508095
C19	H47	1.090499
C19	H49	1.090217
C19	H48	1.090528

Solvation input


CPCM Dielectric	-0.01694520Eh
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	-816.42996353	Eh
Nuclear Repulsion	1412.31826520	Eh
Electronic Energy	-2228.74822873	Eh
One Electron Energy	-3909.91833303	Eh
Two Electron Energy	1681.17010430	Eh
Potential Energy	-1628.87272886	Eh
Kinetic Energy	812.44276533	Eh
Virial Ratio	2.00490767
Dispersion correction	-0.019448722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.77818	17.92373	-0.85445
y	20.84749	-20.34220	0.50529
z	-0.53168	1.09410	0.56243
μ [Debye]			2.90002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42996353	Eh
Final Single Point Energy	-816.44941225
CPCM Dielectric	-0.0169452	Eh
Nuclear Repulsion	1412.3182652	Eh
Dispersion correction	-0.019448722	Eh

Report data

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