Kinoprene_CONF221_gas

Title:	Kinoprene_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350430
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_CONF221_gas
O	4.390898	-2.360545	1.900851
O	4.436958	-1.494975	-0.159641
C	-3.134628	0.215952	0.570608
C	-3.153514	1.115023	-0.667526
C	-4.103771	2.302673	-0.566319
C	-4.093385	3.161136	-1.825891
C	-5.125715	4.289271	-1.850089
C	-2.444599	-1.130543	0.283734
C	-2.504191	0.905026	1.775562
C	-4.922813	5.284005	-0.711475
C	-5.092966	5.006188	-3.196051
C	-1.022559	-1.003900	-0.150736
C	0.027032	-1.424755	0.560012
C	1.425936	-1.320131	0.151111
C	1.718004	-0.661552	-1.160833
C	2.349485	-1.824897	0.993303
C	3.804442	-1.852573	0.798776
C	5.802899	-2.490833	1.871091
C	6.236438	-3.659944	1.117362
C	6.607615	-4.629746	0.518404
H	-4.174916	-0.022984	0.822175
H	-2.141635	1.483920	-0.870031
H	-3.436410	0.516313	-1.541120
H	-5.120418	1.937220	-0.381629
H	-3.839217	2.914329	0.299625
H	-4.263169	2.515160	-2.694332
H	-3.093534	3.590105	-1.963348
H	-6.118168	3.837071	-1.732262
H	-3.007914	-1.645645	-0.502152
H	-2.505301	-1.761946	1.174277
H	-2.491424	0.245521	2.644995
H	-1.472463	1.196218	1.570951
H	-3.052206	1.802588	2.061546
H	-3.921312	5.719475	-0.747762
H	-5.047584	4.823175	0.268513
H	-5.639237	6.104392	-0.774729
H	-4.125008	5.485071	-3.360622
H	-5.262916	4.314807	-4.022888
H	-5.856898	5.783040	-3.253233
H	-0.857168	-0.535986	-1.116135
H	-0.155202	-1.897945	1.520949
H	1.302957	0.347841	-1.173136
H	1.237495	-1.212967	-1.971226
H	2.777615	-0.601674	-1.373981
H	2.005892	-2.266839	1.921173
H	6.106816	-2.591443	2.913651
H	6.275389	-1.592852	1.466004
H	6.930369	-5.489819	-0.016900

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	1.418311
O1	C17	1.347789
O2	C17	1.202712
C3	H21	1.096620
C3	C9	1.524529
C3	C4	1.530249
C3	C8	1.539963
C4	H23	1.096198
C4	C5	1.524383
C4	H22	1.095898
C5	C6	1.524332
C5	H25	1.092690
C5	H24	1.096010
C6	C7	1.529372
C6	H27	1.096636
C6	H26	1.095583
C7	H28	1.096964
C7	C10	1.525486
C7	C11	1.525338
C8	C12	1.492314
C8	H29	1.095569
C8	H30	1.093353
C9	H31	1.091340
C9	H33	1.089828
C9	H32	1.091385
C10	H35	1.090096
C10	H34	1.092683
C10	H36	1.091008
C11	H37	1.092408
C11	H39	1.091037
C11	H38	1.091123
C12	C13	1.335636
C12	H40	1.085492
C13	C14	1.461191
C13	H41	1.086516
C14	C15	1.496739
C14	C16	1.347968
C15	H42	1.091462
C15	H44	1.082494
C15	H43	1.091643
C16	C17	1.468164
C16	H45	1.083657
C18	H47	1.092571
C18	H46	1.090605
C18	C19	1.457012
C19	C20	1.198766
C20	H48	1.063224

Total SCF energy

	Value	Units
Total Energy	-853.22981749	Eh
Nuclear Repulsion	1416.61613799	Eh
Electronic Energy	-2269.84595548	Eh
One Electron Energy	-3967.27635771	Eh
Two Electron Energy	1697.43040223	Eh
Potential Energy	-1702.41626250	Eh
Kinetic Energy	849.18644500	Eh
Virial Ratio	2.00476147
Dispersion correction	-0.018617026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.81760	44.84748	-0.97012
y	30.99760	-30.86160	0.13601
z	-10.04636	10.32850	0.28213
μ [Debye]			2.59117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22981749	Eh
Final Single Point Energy	-853.24843452
Nuclear Repulsion	1416.61613799	Eh
Dispersion correction	-0.018617026	Eh

Report data

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