Hydroprene_CONF102_octanol

Title:	Hydroprene_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350922
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_CONF102_octanol
O	3.598568	-0.831822	0.983027
O	3.211148	-1.337893	-1.154685
C	-4.207102	-0.266474	0.237997
C	-3.375669	0.964563	0.625001
C	-2.468384	1.499197	-0.482344
C	-1.371871	2.408973	0.055723
C	-0.479459	3.056395	-1.004256
C	-3.457252	-1.577517	0.548948
C	-5.550272	-0.276054	0.958312
C	0.517559	4.005251	-0.347736
C	0.253581	2.022141	-1.852598
C	-2.154393	-1.709392	-0.160826
C	-0.957646	-1.610533	0.428449
C	0.323769	-1.624311	-0.272594
C	0.309291	-1.957844	-1.730418
C	1.418134	-1.301530	0.451388
C	2.798490	-1.178308	-0.025646
C	4.993802	-0.654937	0.708064
C	5.665115	-0.227807	1.989353
H	-4.403221	-0.231690	-0.840530
H	-2.773499	0.720724	1.508633
H	-4.042890	1.771440	0.944187
H	-3.076637	2.040713	-1.215219
H	-2.019099	0.666712	-1.026809
H	-1.829412	3.199338	0.662037
H	-0.740534	1.831840	0.743522
H	-1.120762	3.646968	-1.670172
H	-4.100271	-2.417418	0.265209
H	-3.304124	-1.643696	1.630555
H	-5.416216	-0.281403	2.043037
H	-6.140394	0.606749	0.705694
H	-6.143250	-1.154719	0.696064
H	0.014192	4.772142	0.245071
H	1.134649	4.516159	-1.089658
H	1.191615	3.463964	0.321545
H	0.871779	1.368287	-1.230495
H	-0.431229	1.389773	-2.419355
H	0.915192	2.504480	-2.575372
H	-2.215487	-1.853107	-1.235873
H	-0.915663	-1.448330	1.502141
H	1.299855	-2.062684	-2.154979
H	-0.216835	-1.181667	-2.291043
H	-0.234791	-2.888613	-1.898798
H	1.279404	-1.085315	1.504837
H	5.127882	0.100923	-0.069218
H	5.420084	-1.591585	0.340868
H	5.268561	0.719358	2.356558
H	5.556248	-0.977712	2.773636
H	6.731303	-0.092556	1.806419

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	1.433029
O1	C17	1.333266
O2	C17	1.212635
C3	C8	1.542011
C3	H20	1.096765
C3	C9	1.524156
C3	C4	1.535091
C4	H21	1.096755
C4	H22	1.094584
C4	C5	1.528140
C5	C6	1.523007
C5	H24	1.091481
C5	H23	1.095590
C6	H25	1.096192
C6	H26	1.097605
C6	C7	1.529415
C7	H27	1.097037
C7	C10	1.524923
C7	C11	1.525357
C8	H29	1.094396
C8	H28	1.095178
C8	C12	1.489500
C9	H31	1.091513
C9	H30	1.092990
C9	H32	1.091993
C10	H34	1.091914
C10	H33	1.092209
C10	H35	1.093289
C11	H37	1.090902
C11	H36	1.093941
C11	H38	1.092146
C12	H39	1.086330
C12	C13	1.337618
C13	H40	1.086686
C13	C14	1.460711
C14	C15	1.495562
C14	C16	1.351285
C15	H42	1.092502
C15	H43	1.091196
C15	H41	1.082802
C16	C17	1.465649
C16	H44	1.084320
C18	H45	1.092460
C18	C19	1.508245
C18	H46	1.092638
C19	H47	1.090512
C19	H49	1.090190
C19	H48	1.090555

Solvation input


CPCM Dielectric	-0.01697888Eh
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	-816.42696301	Eh
Nuclear Repulsion	1484.32235876	Eh
Electronic Energy	-2300.74932177	Eh
One Electron Energy	-4054.10250271	Eh
Two Electron Energy	1753.35318094	Eh
Potential Energy	-1628.86630131	Eh
Kinetic Energy	812.43933830	Eh
Virial Ratio	2.00490821
Dispersion correction	-0.022625297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.48949	12.49790	-0.99159
y	13.62469	-13.42018	0.20451
z	0.40331	0.20688	0.61019
μ [Debye]			3.00471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42696301	Eh
Final Single Point Energy	-816.44958831
CPCM Dielectric	-0.01697888	Eh
Nuclear Repulsion	1484.32235876	Eh
Dispersion correction	-0.022625297	Eh

Report data

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