Hydroprene_CONF35_gas

Title:	Hydroprene_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351029
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_CONF35_gas
O	3.877109	-1.234560	1.288520
O	3.476930	-1.924251	-0.801671
C	-4.109621	-0.273812	0.100261
C	-3.423133	1.097886	0.022347
C	-2.609658	1.338150	-1.245260
C	-2.075537	2.762472	-1.372707
C	-1.098204	3.214228	-0.285065
C	-3.219226	-1.349050	0.744077
C	-5.419690	-0.181710	0.877302
C	0.137750	2.323597	-0.221044
C	-0.700505	4.669058	-0.513114
C	-1.923513	-1.585494	0.048282
C	-0.724656	-1.437053	0.617933
C	0.563142	-1.648170	-0.037800
C	0.547569	-2.065490	-1.474948
C	1.667772	-1.432205	0.702781
C	3.068076	-1.568148	0.275171
C	5.284257	-1.295318	1.067334
C	5.808617	-0.073734	0.340670
H	-4.348014	-0.598623	-0.920302
H	-2.795107	1.233307	0.909601
H	-4.188108	1.879722	0.081214
H	-3.248038	1.134210	-2.110929
H	-1.785340	0.624227	-1.310895
H	-1.581602	2.866553	-2.345447
H	-2.923947	3.455801	-1.393837
H	-1.607246	3.159038	0.683899
H	-3.781895	-2.289684	0.762789
H	-3.034925	-1.079889	1.789056
H	-5.246473	0.171736	1.896234
H	-6.111311	0.514923	0.402299
H	-5.919140	-1.149623	0.944486
H	0.664210	2.315759	-1.178700
H	-0.106813	1.290280	0.026825
H	0.841052	2.677478	0.534360
H	-0.174650	4.785390	-1.463753
H	-1.572476	5.324798	-0.537387
H	-0.037319	5.030128	0.274392
H	-1.992309	-1.899619	-0.989239
H	-0.684165	-1.124238	1.657617
H	-0.014395	-2.993989	-1.590626
H	1.540896	-2.213222	-1.878929
H	0.038912	-1.309021	-2.076717
H	1.535978	-1.119966	1.732256
H	5.546282	-2.207305	0.527565
H	5.717266	-1.359689	2.065521
H	5.539335	0.843525	0.864271
H	6.897118	-0.120441	0.289917
H	5.430313	-0.018437	-0.678206

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	1.338914
O1	C18	1.425721
O2	C17	1.205637
C3	C8	1.537348
C3	H20	1.097216
C3	C9	1.525961
C3	C4	1.535868
C4	H21	1.095434
C4	H22	1.095408
C4	C5	1.525220
C5	H24	1.092472
C5	C6	1.526506
C5	H23	1.094762
C6	H25	1.095914
C6	H26	1.095879
C6	C7	1.530434
C7	C11	1.525353
C7	H27	1.095929
C7	C10	1.524764
C8	H29	1.094713
C8	H28	1.096239
C8	C12	1.489600
C9	H30	1.092314
C9	H32	1.091247
C9	H31	1.090534
C10	H33	1.092852
C10	H34	1.090410
C10	H35	1.091101
C11	H38	1.091033
C11	H36	1.092598
C11	H37	1.091292
C12	H39	1.086212
C12	C13	1.335588
C13	H40	1.086479
C13	C14	1.460472
C14	C15	1.496594
C14	C16	1.347334
C15	H43	1.092293
C15	H41	1.091465
C15	H42	1.082462
C16	C17	1.470436
C16	H44	1.083827
C18	H46	1.089962
C18	H45	1.091663
C18	C19	1.515012
C19	H47	1.089970
C19	H48	1.090684
C19	H49	1.088246

Total SCF energy

	Value	Units
Total Energy	-816.41118543	Eh
Nuclear Repulsion	1467.39453252	Eh
Electronic Energy	-2283.80571795	Eh
One Electron Energy	-4019.88421823	Eh
Two Electron Energy	1736.07850028	Eh
Potential Energy	-1628.89494632	Eh
Kinetic Energy	812.48376089	Eh
Virial Ratio	2.00483385
Dispersion correction	-0.022133520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.35551	15.76640	-0.58911
y	16.94970	-16.73653	0.21317
z	-2.88904	3.26978	0.38073
μ [Debye]			1.86342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41118543	Eh
Final Single Point Energy	-816.43331895
Nuclear Repulsion	1467.39453252	Eh
Dispersion correction	-0.022133520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License