Kinoprene_CONF169_gas

Title:	Kinoprene_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350455
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_CONF169_gas
O	4.150163	-2.843230	1.774786
O	4.109021	-2.624813	-0.450335
C	-3.102337	0.307085	0.132828
C	-4.257682	1.141779	0.692935
C	-4.369311	2.577395	0.184903
C	-4.574711	2.681974	-1.322141
C	-4.930830	4.083776	-1.820577
C	-1.742561	0.934048	0.476165
C	-3.191364	-1.122444	0.655488
C	-3.813904	5.089209	-1.558165
C	-5.277190	4.048779	-3.305404
C	-0.585471	0.207049	-0.120850
C	0.376094	-0.393677	0.584821
C	1.528014	-1.102980	0.034168
C	1.666219	-1.158185	-1.454774
C	2.383665	-1.652831	0.918883
C	3.611329	-2.400174	0.621250
C	5.370498	-3.558995	1.678856
C	6.519632	-2.679665	1.507010
C	7.480527	-1.971918	1.393303
H	-3.194170	0.272716	-0.959426
H	-5.195077	0.620740	0.470441
H	-4.177991	1.154935	1.785769
H	-5.217123	3.050825	0.690573
H	-3.491454	3.153176	0.489987
H	-5.374471	1.991718	-1.614057
H	-3.677459	2.339283	-1.850832
H	-5.821961	4.415605	-1.273710
H	-1.633521	0.984314	1.564539
H	-1.720651	1.966972	0.113091
H	-2.411479	-1.759462	0.238509
H	-3.086989	-1.147785	1.742988
H	-4.154466	-1.570841	0.407680
H	-2.890184	4.783063	-2.055661
H	-3.596268	5.199743	-0.495687
H	-4.077041	6.077541	-1.937969
H	-6.098582	3.359942	-3.508949
H	-5.574038	5.033246	-3.669978
H	-4.420046	3.723634	-3.899615
H	-0.554951	0.179818	-1.206687
H	0.315466	-0.357025	1.668905
H	1.742293	-0.147525	-1.860427
H	0.777472	-1.612097	-1.897127
H	2.534768	-1.719290	-1.775537
H	2.163637	-1.544231	1.974295
H	5.339871	-4.289351	0.866554
H	5.462208	-4.103641	2.619390
H	8.327822	-1.340257	1.276476

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	1.418006
O1	C17	1.348068
O2	C17	1.202686
C3	H21	1.096646
C3	C9	1.524681
C3	C4	1.531423
C3	C8	1.536214
C4	H23	1.095815
C4	H22	1.095306
C4	C5	1.526942
C5	H24	1.094817
C5	C6	1.524568
C5	H25	1.093267
C6	H27	1.096363
C6	H26	1.096031
C6	C7	1.529807
C7	C10	1.525542
C7	H28	1.096945
C7	C11	1.525091
C8	H30	1.095096
C8	H29	1.094977
C8	C12	1.491245
C9	H31	1.089901
C9	H33	1.090887
C9	H32	1.092791
C10	H36	1.091005
C10	H35	1.090157
C10	H34	1.092926
C11	H39	1.092475
C11	H38	1.090967
C11	H37	1.091152
C12	H40	1.086607
C12	C13	1.335459
C13	H41	1.086396
C13	C14	1.460565
C14	C15	1.496361
C14	C16	1.348034
C15	H42	1.091685
C15	H43	1.091597
C15	H44	1.082638
C16	H45	1.083559
C16	C17	1.467742
C18	H47	1.090713
C18	C19	1.457141
C18	H46	1.092791
C19	C20	1.198814
C20	H48	1.063275

Total SCF energy

	Value	Units
Total Energy	-853.22984944	Eh
Nuclear Repulsion	1424.20359047	Eh
Electronic Energy	-2277.43343991	Eh
One Electron Energy	-3982.40636808	Eh
Two Electron Energy	1704.97292817	Eh
Potential Energy	-1702.41198992	Eh
Kinetic Energy	849.18214048	Eh
Virial Ratio	2.00476660
Dispersion correction	-0.018982726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.41877	45.48234	-0.93642
y	26.68069	-26.29142	0.38927
z	-11.38358	11.67007	0.28649
μ [Debye]			2.67856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22984944	Eh
Final Single Point Energy	-853.24883217
Nuclear Repulsion	1424.20359047	Eh
Dispersion correction	-0.018982726	Eh

Report data

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