Hydroprene_CONF49_gas

Title:	Hydroprene_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350988
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_CONF49_gas
O	4.600893	-3.106693	1.793520
O	4.136756	-3.659874	-0.323203
C	-2.479153	0.419342	-0.022948
C	-3.465205	1.540198	0.314162
C	-3.511761	2.688987	-0.687075
C	-4.580321	3.719165	-0.337617
C	-4.622527	4.944965	-1.251661
C	-1.024105	0.908963	0.045077
C	-2.693326	-0.776341	0.898759
C	-4.971435	4.580254	-2.691066
C	-5.610850	5.973914	-0.712095
C	-0.038742	-0.114026	-0.409416
C	0.941549	-0.616190	0.345485
C	1.915612	-1.619859	-0.076895
C	1.819659	-2.134006	-1.479520
C	2.827536	-2.009016	0.835607
C	3.895673	-3.004546	0.659670
C	5.675513	-4.042953	1.828364
C	6.942965	-3.491213	1.208969
H	-2.678354	0.095912	-1.053071
H	-3.236919	1.930285	1.313219
H	-4.467745	1.105551	0.388450
H	-3.693448	2.279516	-1.685526
H	-2.541175	3.192613	-0.737174
H	-5.565715	3.237882	-0.341088
H	-4.416980	4.055478	0.692198
H	-3.624812	5.400772	-1.247791
H	-0.796261	1.225139	1.068340
H	-0.912062	1.796366	-0.586075
H	-2.029386	-1.604988	0.652614
H	-2.504284	-0.504713	1.940141
H	-3.719050	-1.142041	0.835886
H	-5.945981	4.088337	-2.741270
H	-4.238950	3.908139	-3.138531
H	-5.020703	5.469184	-3.321652
H	-6.623106	5.564134	-0.680692
H	-5.351252	6.287065	0.300434
H	-5.638400	6.867791	-1.337002
H	-0.158931	-0.457314	-1.433336
H	1.037578	-0.261263	1.367806
H	1.910582	-1.308393	-2.187680
H	0.840713	-2.587976	-1.645523
H	2.579858	-2.869668	-1.708815
H	2.789378	-1.554764	1.818858
H	5.383992	-4.975882	1.342286
H	5.828080	-4.248916	2.887794
H	7.756299	-4.204369	1.348478
H	6.827440	-3.323456	0.139815
H	7.237930	-2.554021	1.680551

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	1.425695
O1	C17	1.339173
O2	C17	1.205660
C3	C4	1.530444
C3	H20	1.097926
C3	C9	1.524819
C3	C8	1.536724
C4	H21	1.096539
C4	H22	1.095227
C4	C5	1.524585
C5	C6	1.524863
C5	H23	1.094340
C5	H24	1.094617
C6	C7	1.529655
C6	H26	1.095585
C6	H25	1.096653
C7	H27	1.096909
C7	C11	1.525336
C7	C10	1.525332
C8	H28	1.094965
C8	C12	1.491312
C8	H29	1.094710
C9	H30	1.089981
C9	H31	1.092701
C9	H32	1.090779
C10	H35	1.090992
C10	H34	1.090182
C10	H33	1.092814
C11	H37	1.091178
C11	H36	1.092505
C11	H38	1.091001
C12	H39	1.086602
C12	C13	1.335296
C13	H40	1.086432
C13	C14	1.461012
C14	C15	1.496967
C14	C16	1.347482
C15	H41	1.091510
C15	H43	1.082440
C15	H42	1.091779
C16	H44	1.083782
C16	C17	1.470697
C18	H45	1.091610
C18	H46	1.089995
C18	C19	1.514761
C19	H48	1.088384
C19	H49	1.089827
C19	H47	1.090672

Total SCF energy

	Value	Units
Total Energy	-816.41439967	Eh
Nuclear Repulsion	1348.42554479	Eh
Electronic Energy	-2164.83994447	Eh
One Electron Energy	-3781.82774269	Eh
Two Electron Energy	1616.98779823	Eh
Potential Energy	-1628.89002047	Eh
Kinetic Energy	812.47562080	Eh
Virial Ratio	2.00484787
Dispersion correction	-0.018517929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00469	28.56324	-0.44145
y	23.20988	-22.65149	0.55838
z	-5.56606	5.84700	0.28094
μ [Debye]			1.94510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41439967	Eh
Final Single Point Energy	-816.4329176
Nuclear Repulsion	1348.42554479	Eh
Dispersion correction	-0.018517929	Eh

Report data

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