Hydroprene_CONF101_gas

Title:	Hydroprene_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351134
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_CONF101_gas
O	3.764683	-1.405848	1.491930
O	3.489111	-1.581042	-0.721038
C	-4.115003	-0.278494	0.126269
C	-3.429785	1.034216	0.530998
C	-2.427919	1.587182	-0.477557
C	-1.786672	2.884556	0.003357
C	-0.652923	3.428868	-0.872417
C	-3.293920	-1.519626	0.518586
C	-5.502568	-0.378670	0.753656
C	0.572032	2.517972	-0.863214
C	-1.108662	3.715538	-2.299856
C	-1.950055	-1.597631	-0.119591
C	-0.790710	-1.591575	0.543376
C	0.535110	-1.616336	-0.068773
C	0.607672	-1.700642	-1.561558
C	1.594926	-1.540256	0.759804
C	3.016773	-1.516278	0.386254
C	5.179845	-1.335780	1.335475
C	5.650502	0.053026	0.955253
H	-4.237966	-0.282999	-0.964084
H	-2.935863	0.896627	1.500236
H	-4.197501	1.796948	0.699827
H	-2.942881	1.754653	-1.428880
H	-1.653631	0.844337	-0.674784
H	-2.563936	3.651296	0.095142
H	-1.397010	2.731573	1.015834
H	-0.350619	4.383370	-0.426980
H	-3.866926	-2.410397	0.236417
H	-3.192314	-1.550221	1.608127
H	-6.002507	-1.310319	0.483809
H	-5.443025	-0.340161	1.843671
H	-6.140931	0.444687	0.431593
H	0.370554	1.556764	-1.339574
H	0.911954	2.312011	0.153025
H	1.403619	2.973402	-1.402863
H	-0.321694	4.211914	-2.869587
H	-1.362305	2.797778	-2.833758
H	-1.987256	4.363012	-2.318892
H	-1.947078	-1.646984	-1.204859
H	-0.816000	-1.537622	1.628174
H	1.625015	-1.743143	-1.928747
H	0.116902	-0.834071	-2.010451
H	0.073499	-2.584758	-1.913857
H	1.404729	-1.478820	1.824974
H	5.520010	-2.071919	0.604658
H	5.579099	-1.619534	2.309159
H	6.740781	0.080685	0.954707
H	5.309800	0.335012	-0.039086
H	5.299616	0.797791	1.669562

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	1.425507
O1	C17	1.339434
O2	C17	1.205568
C3	H20	1.097274
C3	C8	1.538993
C3	C9	1.526102
C3	C4	1.535102
C4	H21	1.096500
C4	H22	1.095286
C4	C5	1.525349
C5	H24	1.090981
C5	C6	1.525010
C5	H23	1.094645
C6	H25	1.095652
C6	H26	1.095605
C6	C7	1.532528
C7	H27	1.095845
C7	C10	1.526542
C7	C11	1.525601
C8	H29	1.094696
C8	H28	1.096097
C8	C12	1.489741
C9	H30	1.091204
C9	H31	1.092319
C9	H32	1.090481
C10	H33	1.091528
C10	H35	1.090951
C10	H34	1.091196
C11	H38	1.091564
C11	H37	1.091636
C11	H36	1.091009
C12	C13	1.335531
C12	H39	1.086394
C13	C14	1.460527
C13	H40	1.086433
C14	C15	1.496923
C14	C16	1.347419
C15	H42	1.092385
C15	H41	1.082414
C15	H43	1.091383
C16	H44	1.083760
C16	C17	1.470294
C18	H45	1.091653
C18	H46	1.089945
C18	C19	1.514882
C19	H48	1.088257
C19	H47	1.090630
C19	H49	1.089969

Total SCF energy

	Value	Units
Total Energy	-816.41020440	Eh
Nuclear Repulsion	1468.15914901	Eh
Electronic Energy	-2284.56935342	Eh
One Electron Energy	-4021.44697216	Eh
Two Electron Energy	1736.87761874	Eh
Potential Energy	-1628.89224621	Eh
Kinetic Energy	812.48204181	Eh
Virial Ratio	2.00483477
Dispersion correction	-0.021864324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26944	15.69855	-0.57089
y	16.02194	-15.82702	0.19493
z	-4.42210	4.81910	0.39700
μ [Debye]			1.83559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4102044	Eh
Final Single Point Energy	-816.43206873
Nuclear Repulsion	1468.15914901	Eh
Dispersion correction	-0.021864324	Eh

Report data

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