Kinoprene_CONF701_gas

Title:	Kinoprene_CONF701_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350320
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_CONF701_gas
O	4.131563	-2.289677	-0.436259
O	3.971664	-0.579323	0.994483
C	-3.629388	-0.261313	-0.301655
C	-4.021422	0.921755	0.593200
C	-4.215585	2.233585	-0.165137
C	-2.894731	2.877245	-0.575981
C	-3.027695	4.196127	-1.338838
C	-2.868178	-1.348454	0.475162
C	-4.858754	-0.860592	-0.975550
C	-1.663845	4.863178	-1.485179
C	-3.674289	4.003128	-2.706786
C	-1.499343	-0.911513	0.876659
C	-0.372364	-1.436092	0.388887
C	0.980593	-0.995424	0.718584
C	1.123862	0.157784	1.661514
C	1.998809	-1.660415	0.137409
C	3.434715	-1.412539	0.313453
C	5.545083	-2.234026	-0.335700
C	6.039782	-2.876739	0.874907
C	6.463498	-3.425902	1.852919
H	-2.956006	0.098165	-1.087561
H	-4.940085	0.660887	1.128972
H	-3.268126	1.087644	1.369729
H	-4.848049	2.061596	-1.040965
H	-4.767077	2.937409	0.465344
H	-2.305313	2.180025	-1.182688
H	-2.304166	3.052186	0.330363
H	-3.668535	4.863455	-0.749474
H	-2.795697	-2.250375	-0.138635
H	-3.449923	-1.622573	1.363355
H	-4.583208	-1.635559	-1.692285
H	-5.527022	-1.312430	-0.238891
H	-5.430647	-0.105756	-1.516884
H	-1.740093	5.821264	-2.001487
H	-0.980216	4.234110	-2.060060
H	-1.202105	5.047685	-0.513876
H	-3.080584	3.323975	-3.323653
H	-4.680786	3.590220	-2.636332
H	-3.751175	4.949916	-3.243414
H	-1.439734	-0.091647	1.585076
H	-0.446915	-2.259715	-0.315920
H	2.156394	0.432752	1.835174
H	0.667246	-0.086036	2.622693
H	0.594595	1.028343	1.269257
H	1.757391	-2.479264	-0.529943
H	5.906647	-1.204111	-0.382730
H	5.919626	-2.763912	-1.212149
H	6.830323	-3.902464	2.729579

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	1.418185
O1	C17	1.347975
O2	C17	1.202649
C3	H21	1.095589
C3	C9	1.524667
C3	C4	1.534310
C3	C8	1.537778
C4	H22	1.095009
C4	H23	1.094519
C4	C5	1.527636
C5	H24	1.093922
C5	H25	1.094083
C5	C6	1.525695
C6	H26	1.096186
C6	H27	1.095824
C6	C7	1.529405
C7	C11	1.525324
C7	H28	1.096974
C7	C10	1.525274
C8	H29	1.093372
C8	H30	1.096565
C8	C12	1.491920
C9	H31	1.090967
C9	H33	1.090817
C9	H32	1.092431
C10	H34	1.091016
C10	H36	1.091181
C10	H35	1.092503
C11	H37	1.092822
C11	H39	1.091003
C11	H38	1.090180
C12	H40	1.085167
C12	C13	1.335360
C13	H41	1.086584
C13	C14	1.460610
C14	C15	1.496506
C14	C16	1.347865
C15	H43	1.091701
C15	H42	1.082538
C15	H44	1.091724
C16	C17	1.467740
C16	H45	1.083584
C18	H46	1.092550
C18	H47	1.090516
C18	C19	1.457181
C19	C20	1.199009
C20	H48	1.063111

Total SCF energy

	Value	Units
Total Energy	-853.22802226	Eh
Nuclear Repulsion	1452.23115545	Eh
Electronic Energy	-2305.45917770	Eh
One Electron Energy	-4038.48658924	Eh
Two Electron Energy	1733.02741153	Eh
Potential Energy	-1702.41723567	Eh
Kinetic Energy	849.18921341	Eh
Virial Ratio	2.00475608
Dispersion correction	-0.019104769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.39702	40.47655	-0.92047
y	23.84288	-23.91388	-0.07100
z	-8.57191	8.28622	-0.28569
μ [Debye]			2.45640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22802226	Eh
Final Single Point Energy	-853.24712703
Nuclear Repulsion	1452.23115545	Eh
Dispersion correction	-0.019104769	Eh

Report data

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