Hydroprene_CONF3_octanol

Title:	Hydroprene_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350833
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_CONF3_octanol
O	3.752395	-1.408788	1.213101
O	3.381685	-1.740934	-0.966133
C	-4.188869	-0.301065	0.085144
C	-3.563750	1.061079	0.412518
C	-2.449280	1.523407	-0.520549
C	-1.861599	2.867839	-0.107722
C	-0.638637	3.307587	-0.917017
C	-3.339772	-1.487422	0.578193
C	-5.584922	-0.399566	0.692266
C	-0.287967	4.757471	-0.602084
C	0.568057	2.408477	-0.664533
C	-2.026742	-1.638791	-0.107637
C	-0.837307	-1.637698	0.503885
C	0.452505	-1.718283	-0.175813
C	0.438657	-1.883183	-1.662202
C	1.556151	-1.601121	0.594899
C	2.955033	-1.597472	0.159370
C	5.166705	-1.326115	0.999207
C	5.595055	0.049135	0.539377
H	-4.288651	-0.385667	-1.004172
H	-3.193092	1.040625	1.444559
H	-4.354365	1.819487	0.399387
H	-2.838689	1.595193	-1.542037
H	-1.658065	0.774579	-0.550558
H	-2.639947	3.635020	-0.187315
H	-1.583313	2.832859	0.953044
H	-0.894198	3.245007	-1.982034
H	-3.915966	-2.403903	0.403410
H	-3.197918	-1.408812	1.660559
H	-5.550992	-0.295048	1.779761
H	-6.239088	0.385092	0.308211
H	-6.055543	-1.359079	0.468805
H	-1.117829	5.430119	-0.828546
H	0.575841	5.096810	-1.177533
H	-0.044727	4.881807	0.456609
H	1.432231	2.733386	-1.247653
H	0.857705	2.430125	0.389610
H	0.378584	1.366863	-0.929852
H	-2.076307	-1.741028	-1.188268
H	-0.804743	-1.521424	1.583710
H	-0.131410	-2.771938	-1.938953
H	1.428029	-1.969285	-2.093244
H	-0.061901	-1.032743	-2.130473
H	1.412752	-1.473959	1.662037
H	5.493788	-2.097743	0.300057
H	5.604152	-1.554264	1.970564
H	5.212940	0.293549	-0.451264
H	5.267631	0.820489	1.237287
H	6.684307	0.085999	0.491882

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	1.432780
O1	C17	1.334817
O2	C17	1.212176
C3	H20	1.097143
C3	C8	1.539969
C3	C9	1.525537
C3	C4	1.534074
C4	H21	1.096775
C4	H22	1.095640
C4	C5	1.525256
C5	H24	1.089800
C5	H23	1.095550
C5	C6	1.524235
C6	C7	1.531004
C6	H25	1.095777
C6	H26	1.097220
C7	C11	1.525863
C7	C10	1.524571
C7	H27	1.097036
C8	H29	1.094449
C8	H28	1.096579
C8	C12	1.489068
C9	H31	1.091384
C9	H30	1.093033
C9	H32	1.091826
C10	H34	1.091997
C10	H35	1.093369
C10	H33	1.091976
C11	H36	1.091967
C11	H38	1.091446
C11	H37	1.093427
C12	C13	1.337429
C12	H39	1.086588
C13	H40	1.086555
C13	C14	1.460171
C14	C15	1.495572
C14	C16	1.351206
C15	H43	1.092284
C15	H42	1.082621
C15	H41	1.091537
C16	H44	1.084213
C16	C17	1.465118
C18	H45	1.091423
C18	H46	1.089471
C18	C19	1.512032
C19	H47	1.089550
C19	H48	1.090537
C19	H49	1.090910

Solvation input


CPCM Dielectric	-0.01653428Eh
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	-816.42641258	Eh
Nuclear Repulsion	1462.51892617	Eh
Electronic Energy	-2278.94533875	Eh
One Electron Energy	-4010.48906743	Eh
Two Electron Energy	1731.54372868	Eh
Potential Energy	-1628.87262680	Eh
Kinetic Energy	812.44621422	Eh
Virial Ratio	2.00489903
Dispersion correction	-0.021530419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.29775	14.30544	-0.99231
y	17.59841	-17.34554	0.25288
z	-1.61839	2.12571	0.50732
μ [Debye]			2.90478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42641258	Eh
Final Single Point Energy	-816.447943
CPCM Dielectric	-0.01653428	Eh
Nuclear Repulsion	1462.51892617	Eh
Dispersion correction	-0.021530419	Eh

Report data

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