Kinoprene_CONF368_gas

Title:	Kinoprene_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350382
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_CONF368_gas
O	4.549514	-2.623200	1.556935
O	3.841083	-3.778684	-0.221199
C	-2.303877	0.777701	-0.366332
C	-3.383315	1.706996	0.193875
C	-3.484540	3.060794	-0.500068
C	-4.522456	3.971800	0.145891
C	-4.608781	5.376669	-0.453449
C	-2.154440	-0.450759	0.548766
C	-2.591343	0.370752	-1.807578
C	-5.051953	5.358219	-1.913061
C	-5.548101	6.248886	0.372881
C	-1.083658	-1.393872	0.109399
C	0.119600	-1.477301	0.683036
C	1.212791	-2.340981	0.244284
C	0.961700	-3.238686	-0.926500
C	2.373456	-2.251240	0.923454
C	3.617846	-2.980272	0.650374
C	5.841529	-3.186377	1.397815
C	6.600777	-2.539058	0.335839
C	7.246407	-1.996574	-0.516323
H	-1.347214	1.313220	-0.345879
H	-4.354184	1.199423	0.145811
H	-3.186128	1.873664	1.258638
H	-2.505615	3.552818	-0.477000
H	-3.728570	2.918905	-1.555480
H	-4.297074	4.059614	1.214425
H	-5.509983	3.498251	0.087368
H	-3.607585	5.822547	-0.408219
H	-3.113967	-0.979026	0.585440
H	-1.947725	-0.109194	1.566710
H	-3.524270	-0.194893	-1.875631
H	-2.685206	1.237407	-2.460984
H	-1.795365	-0.248607	-2.221597
H	-4.354037	4.817383	-2.552491
H	-5.134964	6.370778	-2.310837
H	-6.031500	4.884856	-2.016454
H	-5.590038	7.268387	-0.013377
H	-6.565372	5.850671	0.358656
H	-5.231117	6.303605	1.415585
H	-1.309928	-2.020009	-0.747359
H	0.327474	-0.843734	1.541037
H	0.104162	-3.883413	-0.726037
H	1.812853	-3.862606	-1.167597
H	0.713542	-2.643830	-1.807666
H	2.424639	-1.560663	1.756899
H	5.785907	-4.261270	1.210502
H	6.343602	-3.035599	2.353969
H	7.807944	-1.519867	-1.282968

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	1.348094
O1	C18	1.418376
O2	C17	1.202887
C3	C8	1.539107
C3	C4	1.530558
C3	C9	1.524937
C3	H21	1.096541
C4	H23	1.095619
C4	H22	1.096598
C4	C5	1.524655
C5	C6	1.524619
C5	H25	1.092510
C5	H24	1.095862
C6	H26	1.095570
C6	C7	1.529810
C6	H27	1.096760
C7	H28	1.096926
C7	C10	1.525519
C7	C11	1.525092
C8	C12	1.493010
C8	H30	1.093438
C8	H29	1.095948
C9	H32	1.089422
C9	H31	1.093132
C9	H33	1.090229
C10	H34	1.090166
C10	H35	1.091051
C10	H36	1.092829
C11	H39	1.091194
C11	H37	1.091025
C11	H38	1.092528
C12	C13	1.335608
C12	H40	1.085025
C13	C14	1.460655
C13	H41	1.086639
C14	C16	1.347764
C14	C15	1.496548
C15	H43	1.082527
C15	H44	1.091737
C15	H42	1.091435
C16	H45	1.083581
C16	C17	1.467844
C18	C19	1.457145
C18	H46	1.092509
C18	H47	1.090432
C19	C20	1.198877
C20	H48	1.063164

Total SCF energy

	Value	Units
Total Energy	-853.23001524	Eh
Nuclear Repulsion	1396.75741532	Eh
Electronic Energy	-2249.98743055	Eh
One Electron Energy	-3927.53424816	Eh
Two Electron Energy	1677.54681761	Eh
Potential Energy	-1702.41357831	Eh
Kinetic Energy	849.18356307	Eh
Virial Ratio	2.00476511
Dispersion correction	-0.018051602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.45932	46.76691	-0.69241
y	34.07808	-33.48161	0.59647
z	-8.14835	8.40134	0.25298
μ [Debye]			2.41031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23001524	Eh
Final Single Point Energy	-853.24806684
Nuclear Repulsion	1396.75741532	Eh
Dispersion correction	-0.018051602	Eh

Report data

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