Kinoprene_CONF674_gas

Title:	Kinoprene_CONF674_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF674_gas
O	3.548892	-0.276372	-0.274910
O	3.315573	-2.139454	0.937851
C	-3.608558	-0.259332	-0.992926
C	-3.340769	0.975004	-0.123594
C	-2.957445	2.218016	-0.916966
C	-2.724882	3.457020	-0.055872
C	-1.651189	3.328728	1.028721
C	-3.493382	-1.545569	-0.176530
C	-4.979295	-0.186387	-1.658777
C	-0.301741	2.902431	0.460529
C	-1.520248	4.643879	1.790223
C	-2.128159	-1.933681	0.296524
C	-0.971915	-1.362750	-0.051831
C	0.351196	-1.771298	0.413257
C	0.435835	-2.939652	1.343779
C	1.400023	-1.048798	-0.028749
C	2.817292	-1.259082	0.287557
C	4.953174	-0.344754	-0.089156
C	5.582948	-1.339301	-0.947825
C	6.121006	-2.135887	-1.664230
H	-2.857543	-0.293448	-1.791744
H	-4.232241	1.183245	0.480432
H	-2.547068	0.748253	0.592020
H	-2.060694	2.003733	-1.507851
H	-3.738256	2.450220	-1.646923
H	-3.669830	3.740261	0.420396
H	-2.458106	4.294004	-0.710981
H	-1.971092	2.564697	1.745789
H	-3.890345	-2.388072	-0.756721
H	-4.154345	-1.477197	0.696655
H	-5.096259	0.725888	-2.244062
H	-5.140532	-1.027936	-2.334197
H	-5.777362	-0.202689	-0.913036
H	-0.335176	1.905548	0.018391
H	0.462432	2.878003	1.238521
H	0.037416	3.596813	-0.312210
H	-1.178872	5.446152	1.131768
H	-2.474134	4.954614	2.219750
H	-0.801993	4.561177	2.607172
H	-2.111568	-2.777410	0.979615
H	-0.981649	-0.519204	-0.734518
H	1.453028	-3.177748	1.627554
H	-0.006478	-3.822413	0.878490
H	-0.137545	-2.736715	2.250367
H	1.201583	-0.213299	-0.690100
H	5.205487	-0.545833	0.954866
H	5.326667	0.648333	-0.341087
H	6.590626	-2.854097	-2.291764

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	1.418164
O1	C17	1.348083
O2	C17	1.202589
C3	C4	1.533308
C3	C9	1.525647
C3	H21	1.096949
C3	C8	1.527800
C4	C5	1.523632
C4	H22	1.096784
C4	H23	1.092465
C5	C6	1.526663
C5	H25	1.093811
C5	H24	1.095091
C6	H26	1.095438
C6	H27	1.095846
C6	C7	1.531541
C7	H28	1.095567
C7	C11	1.525337
C7	C10	1.524986
C8	H29	1.097275
C8	H30	1.097269
C8	C12	1.496076
C9	H33	1.092386
C9	H31	1.090176
C9	H32	1.091052
C10	H35	1.090793
C10	H34	1.091045
C10	H36	1.092849
C11	H37	1.092585
C11	H38	1.091306
C11	H39	1.090933
C12	H40	1.085710
C12	C13	1.335745
C13	C14	1.460767
C13	H41	1.085231
C14	C16	1.348115
C14	C15	1.496023
C15	H42	1.082543
C15	H44	1.091719
C15	H43	1.091513
C16	H45	1.083892
C16	C17	1.467283
C18	H46	1.092738
C18	H47	1.090499
C18	C19	1.457069
C19	C20	1.198871
C20	H48	1.063093

Total SCF energy

	Value	Units
Total Energy	-853.22743609	Eh
Nuclear Repulsion	1507.63200958	Eh
Electronic Energy	-2360.85944567	Eh
One Electron Energy	-4149.33835207	Eh
Two Electron Energy	1788.47890641	Eh
Potential Energy	-1702.41252096	Eh
Kinetic Energy	849.18508487	Eh
Virial Ratio	2.00476027
Dispersion correction	-0.020788432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24168	32.33896	-0.90271
y	18.60655	-18.28697	0.31958
z	1.56106	-1.70183	-0.14077
μ [Debye]			2.46022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22743609	Eh
Final Single Point Energy	-853.24822452
Nuclear Repulsion	1507.63200958	Eh
Dispersion correction	-0.020788432	Eh

Report data

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