Hydroprene_CONF541_gas

Title:	Hydroprene_CONF541_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350981
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_CONF541_gas
O	4.175528	-2.587643	1.512901
O	3.994369	-2.176050	-0.678631
C	-3.399286	0.085041	0.182257
C	-2.622916	1.215498	0.865116
C	-2.863490	2.604487	0.273630
C	-2.170999	2.798755	-1.072931
C	-2.380810	4.160672	-1.743896
C	-2.756175	-1.281679	0.463888
C	-4.862720	0.076857	0.610033
C	-3.837818	4.398147	-2.129487
C	-1.844938	5.313277	-0.899723
C	-1.406795	-1.419217	-0.156544
C	-0.281298	-1.686686	0.510132
C	1.050083	-1.807254	-0.080606
C	1.176923	-1.578605	-1.554415
C	2.063948	-2.109083	0.753885
C	3.483573	-2.279943	0.408457
C	5.581925	-2.785066	1.388147
C	6.348782	-1.478800	1.393246
H	-3.367059	0.239485	-0.903241
H	-1.549721	1.004982	0.824090
H	-2.885014	1.217763	1.928696
H	-2.494024	3.350929	0.981304
H	-3.937798	2.789666	0.180811
H	-1.096111	2.637877	-0.934929
H	-2.498533	2.021136	-1.770873
H	-1.798566	4.138077	-2.671974
H	-3.410833	-2.064301	0.063398
H	-2.698259	-1.449559	1.544030
H	-4.955549	-0.140679	1.676529
H	-5.343736	1.038766	0.429892
H	-5.433625	-0.678519	0.067749
H	-3.945245	5.317264	-2.707466
H	-4.479295	4.494328	-1.251645
H	-4.229568	3.580357	-2.736945
H	-1.883568	6.253671	-1.451401
H	-2.427616	5.452074	0.012634
H	-0.806767	5.146175	-0.607276
H	-1.371305	-1.272229	-1.232621
H	-0.340953	-1.830063	1.585490
H	0.566345	-2.300952	-2.099648
H	2.198016	-1.661299	-1.904137
H	0.800457	-0.586709	-1.811809
H	1.833128	-2.247732	1.803692
H	5.808227	-3.361628	0.489488
H	5.853846	-3.389437	2.253438
H	6.128080	-0.879920	0.511592
H	6.121060	-0.889961	2.281705
H	7.419696	-1.685018	1.396337

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	1.425655
O1	C17	1.339133
O2	C17	1.205598
C3	C8	1.536500
C3	H20	1.096904
C3	C9	1.524696
C3	C4	1.531986
C4	C5	1.528732
C4	H22	1.095401
C4	H21	1.094417
C5	H23	1.092924
C5	H24	1.094095
C5	C6	1.526601
C6	C7	1.532655
C6	H26	1.095031
C6	H25	1.095587
C7	H27	1.095832
C7	C10	1.525761
C7	C11	1.525872
C8	H29	1.094644
C8	H28	1.096114
C8	C12	1.491536
C9	H30	1.092407
C9	H32	1.091145
C9	H31	1.090457
C10	H34	1.091490
C10	H33	1.091044
C10	H35	1.091446
C11	H37	1.091409
C11	H36	1.090955
C11	H38	1.091443
C12	H39	1.086649
C12	C13	1.335193
C13	C14	1.461535
C13	H40	1.086513
C14	C16	1.347367
C14	C15	1.496824
C15	H43	1.091712
C15	H42	1.082485
C15	H41	1.091728
C16	H44	1.083788
C16	C17	1.471003
C18	H46	1.089924
C18	H45	1.091432
C18	C19	1.514736
C19	H49	1.090593
C19	H48	1.089930
C19	H47	1.088430

Total SCF energy

	Value	Units
Total Energy	-816.41141196	Eh
Nuclear Repulsion	1400.83821987	Eh
Electronic Energy	-2217.24963183	Eh
One Electron Energy	-3886.71329498	Eh
Two Electron Energy	1669.46366315	Eh
Potential Energy	-1628.88753144	Eh
Kinetic Energy	812.47611948	Eh
Virial Ratio	2.00484358
Dispersion correction	-0.019748969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.76784	22.21646	-0.55139
y	22.78228	-22.62100	0.16129
z	-3.76771	4.13138	0.36367
μ [Debye]			1.72823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41141196	Eh
Final Single Point Energy	-816.43116092
Nuclear Repulsion	1400.83821987	Eh
Dispersion correction	-0.019748969	Eh

Report data

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