Hydroprene_CONF196_gas

Title:	Hydroprene_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351087
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_CONF196_gas
O	4.183446	-1.810671	1.307422
O	3.728396	-2.590549	-0.739236
C	-3.601741	-0.207440	-0.141398
C	-2.746654	1.057623	-0.217805
C	-3.273012	2.118099	-1.179588
C	-2.267878	3.232864	-1.461197
C	-1.811595	4.045138	-0.246742
C	-2.900444	-1.296598	0.687561
C	-4.988791	0.071590	0.426434
C	-0.747839	5.055557	-0.662710
C	-2.975906	4.748736	0.442474
C	-1.628554	-1.768315	0.067234
C	-0.419855	-1.658111	0.623793
C	0.842023	-2.065104	0.009323
C	0.783699	-2.677761	-1.355188
C	1.966357	-1.845284	0.718557
C	3.349812	-2.134808	0.310784
C	5.580624	-2.003789	1.101208
C	6.211481	-0.862115	0.330775
H	-3.723937	-0.595077	-1.161455
H	-1.731745	0.783862	-0.523529
H	-2.650306	1.476651	0.790670
H	-4.207556	2.545553	-0.806613
H	-3.527321	1.638819	-2.130793
H	-1.385836	2.793741	-1.940103
H	-2.696957	3.920835	-2.198575
H	-1.351253	3.361495	0.475460
H	-3.582073	-2.148496	0.789880
H	-2.714437	-0.924473	1.700055
H	-4.922023	0.476708	1.439031
H	-5.539689	0.790555	-0.179656
H	-5.588899	-0.838446	0.474556
H	-1.146664	5.772197	-1.384573
H	0.109369	4.564835	-1.126462
H	-0.379407	5.623133	0.193197
H	-3.488693	5.422299	-0.248681
H	-3.716052	4.046050	0.827351
H	-2.630066	5.347043	1.286712
H	-1.725816	-2.205719	-0.922613
H	-0.346576	-1.210504	1.611063
H	1.760279	-2.954709	-1.731186
H	0.329431	-1.979178	-2.060487
H	0.152807	-3.568487	-1.339826
H	1.868238	-1.399915	1.701699
H	5.764952	-2.955817	0.600195
H	6.002061	-2.064682	2.104575
H	6.020914	0.095024	0.816056
H	7.291954	-1.004488	0.288578
H	5.842061	-0.814763	-0.691972

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	1.339141
O1	C18	1.425456
O2	C17	1.205640
C3	C4	1.528855
C3	C9	1.524532
C3	H20	1.098049
C3	C8	1.537939
C4	H22	1.096307
C4	C5	1.525349
C4	H21	1.094739
C5	C6	1.527187
C5	H23	1.093252
C5	H24	1.095068
C6	H25	1.095526
C6	H26	1.095965
C6	C7	1.530648
C7	C11	1.525021
C7	C10	1.524976
C7	H27	1.095837
C8	H28	1.095818
C8	H29	1.094632
C8	C12	1.491652
C9	H30	1.092672
C9	H32	1.091151
C9	H31	1.089837
C10	H35	1.091083
C10	H33	1.092575
C10	H34	1.091183
C11	H36	1.092855
C11	H37	1.090740
C11	H38	1.091015
C12	H39	1.086545
C12	C13	1.335236
C13	H40	1.086473
C13	C14	1.461353
C14	C15	1.496877
C14	C16	1.347390
C15	H42	1.091707
C15	H43	1.091629
C15	H41	1.082489
C16	C17	1.471071
C16	H44	1.083766
C18	H46	1.089983
C18	H45	1.091489
C18	C19	1.514915
C19	H48	1.090629
C19	H47	1.089921
C19	H49	1.088451

Total SCF energy

	Value	Units
Total Energy	-816.41346402	Eh
Nuclear Repulsion	1405.28024849	Eh
Electronic Energy	-2221.69371251	Eh
One Electron Energy	-3895.58471026	Eh
Two Electron Energy	1673.89099776	Eh
Potential Energy	-1628.88825991	Eh
Kinetic Energy	812.47479590	Eh
Virial Ratio	2.00484774
Dispersion correction	-0.019475297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53230	20.00833	-0.52397
y	22.49460	-22.19925	0.29536
z	-3.04245	3.38717	0.34472
μ [Debye]			1.76213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41346402	Eh
Final Single Point Energy	-816.43293932
Nuclear Repulsion	1405.28024849	Eh
Dispersion correction	-0.019475297	Eh

Report data

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