Hydroprene_CONF761_gas

Title:	Hydroprene_CONF761_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350949
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_CONF761_gas
O	3.705224	-0.582206	-0.674613
O	3.533355	-2.078795	0.980064
C	-3.466056	-0.344564	-0.753211
C	-3.094396	0.958150	-0.034379
C	-2.745157	2.103022	-0.976912
C	-2.394814	3.409850	-0.269897
C	-1.229083	3.345613	0.720673
C	-3.322802	-1.550417	0.174653
C	-4.882499	-0.286407	-1.316803
C	0.044983	2.803365	0.081887
C	-0.982686	4.725568	1.321499
C	-1.936502	-1.920871	0.599774
C	-0.797508	-1.439832	0.095073
C	0.548711	-1.808555	0.526350
C	0.679329	-2.827282	1.614857
C	1.573154	-1.188104	-0.091532
C	3.010669	-1.364293	0.161550
C	5.128134	-0.617415	-0.599819
C	5.715480	-1.797870	-1.345780
H	-2.781883	-0.480792	-1.599605
H	-2.248842	0.775075	0.632700
H	-3.925615	1.255707	0.616161
H	-3.581521	2.295869	-1.655088
H	-1.913961	1.795304	-1.620097
H	-2.165008	4.167009	-1.028125
H	-3.281925	3.776421	0.258121
H	-1.506239	2.674869	1.541446
H	-3.771194	-2.433569	-0.297689
H	-3.926924	-1.382682	1.074846
H	-5.020898	0.571026	-1.975672
H	-5.119625	-1.181222	-1.894298
H	-5.618866	-0.205992	-0.513853
H	0.337499	3.402758	-0.783929
H	-0.066273	1.771013	-0.252847
H	0.876270	2.818320	0.787920
H	-0.677841	5.439870	0.553010
H	-1.880908	5.120540	1.799201
H	-0.193875	4.696933	2.074628
H	-1.888952	-2.662658	1.391008
H	-0.841482	-0.698368	-0.696322
H	1.710727	-3.047677	1.859512
H	0.186387	-3.755721	1.320445
H	0.179565	-2.474820	2.519227
H	1.336946	-0.468959	-0.867496
H	5.456037	-0.616644	0.441366
H	5.451514	0.318810	-1.054767
H	5.382971	-1.814333	-2.383665
H	6.803608	-1.723635	-1.346390
H	5.446822	-2.743046	-0.877898

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	1.425309
O1	C17	1.339117
O2	C17	1.205686
C3	C4	1.533595
C3	C9	1.525559
C3	H20	1.096829
C3	C8	1.528246
C4	C5	1.523505
C4	H22	1.096662
C4	H21	1.092462
C5	C6	1.526568
C5	H23	1.093900
C5	H24	1.095109
C6	H26	1.095510
C6	H25	1.095906
C6	C7	1.531106
C7	H27	1.095619
C7	C11	1.525116
C7	C10	1.524902
C8	H28	1.097324
C8	H29	1.097017
C8	C12	1.496593
C9	H32	1.092443
C9	H31	1.091065
C9	H30	1.090162
C10	H34	1.090952
C10	H35	1.090754
C10	H33	1.092920
C11	H37	1.091332
C11	H36	1.092581
C11	H38	1.090984
C12	H39	1.085615
C12	C13	1.335451
C13	H40	1.085361
C13	C14	1.460911
C14	C16	1.347672
C14	C15	1.496567
C15	H41	1.082687
C15	H43	1.091732
C15	H42	1.091636
C16	H44	1.084013
C16	C17	1.470218
C18	H46	1.089986
C18	H45	1.091598
C18	C19	1.514895
C19	H49	1.088324
C19	H48	1.090657
C19	H47	1.089972

Total SCF energy

	Value	Units
Total Energy	-816.41078301	Eh
Nuclear Repulsion	1456.44724896	Eh
Electronic Energy	-2272.85803197	Eh
One Electron Energy	-3997.95191899	Eh
Two Electron Energy	1725.09388702	Eh
Potential Energy	-1628.88719734	Eh
Kinetic Energy	812.47641433	Eh
Virial Ratio	2.00484244
Dispersion correction	-0.021218932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.12605	15.49321	-0.63284
y	14.29968	-14.07694	0.22274
z	-2.04039	1.71886	-0.32153
μ [Debye]			1.89101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41078301	Eh
Final Single Point Energy	-816.43200195
Nuclear Repulsion	1456.44724896	Eh
Dispersion correction	-0.021218932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License