Kinoprene_CONF104_gas

Title:	Kinoprene_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350486
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_CONF104_gas
O	3.684993	-1.855516	1.395829
O	3.418859	-1.648743	-0.814586
C	-3.987207	0.110723	0.215124
C	-3.237014	1.185477	1.007367
C	-3.412328	2.612368	0.489895
C	-2.907070	2.842668	-0.935643
C	-1.470648	2.391554	-1.210701
C	-3.361167	-1.276542	0.443384
C	-5.470965	0.094754	0.563477
C	-1.111944	2.625891	-2.674302
C	-0.463740	3.078714	-0.294972
C	-2.020826	-1.389181	-0.199810
C	-0.862996	-1.517400	0.453046
C	0.459748	-1.555509	-0.165972
C	0.533418	-1.439253	-1.656135
C	1.517369	-1.675219	0.660679
C	2.935223	-1.716133	0.284454
C	5.091969	-1.872683	1.218923
C	5.643434	-0.536620	1.033772
C	6.122699	0.554636	0.903968
H	-3.896231	0.330963	-0.855178
H	-3.566256	1.140332	2.051372
H	-2.170132	0.948075	1.028257
H	-4.466060	2.903365	0.536965
H	-2.896597	3.291652	1.173942
H	-2.990822	3.910659	-1.166399
H	-3.572650	2.341348	-1.645989
H	-1.406970	1.312417	-1.026662
H	-4.025004	-2.038171	0.020352
H	-3.293182	-1.480752	1.516353
H	-6.020348	-0.615767	-0.056028
H	-5.623294	-0.188579	1.607376
H	-5.928863	1.074200	0.420164
H	-1.808387	2.118287	-3.344198
H	-0.108924	2.260136	-2.900898
H	-1.136202	3.689850	-2.921116
H	-0.643394	2.857068	0.757570
H	0.554468	2.758852	-0.520762
H	-0.503433	4.164207	-0.415215
H	-2.018746	-1.316112	-1.283822
H	-0.885764	-1.585111	1.537149
H	-0.052267	-2.232081	-2.124586
H	1.547281	-1.492994	-2.031575
H	0.097832	-0.490336	-1.977280
H	1.327143	-1.745041	1.725110
H	5.378872	-2.511790	0.380500
H	5.494180	-2.312260	2.132278
H	6.535789	1.526347	0.779088

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	1.418158
O1	C17	1.347864
O2	C17	1.202636
C3	H21	1.096507
C3	C8	1.539004
C3	C9	1.524186
C3	C4	1.531514
C4	H22	1.095621
C4	C5	1.527917
C4	H23	1.093176
C5	H24	1.094187
C5	H25	1.093309
C5	C6	1.529863
C6	H26	1.095841
C6	H27	1.094947
C6	C7	1.530513
C7	C10	1.525028
C7	H28	1.096568
C7	C11	1.524668
C8	H30	1.094343
C8	C12	1.490939
C8	H29	1.095315
C9	H33	1.090653
C9	H32	1.092340
C9	H31	1.091077
C10	H35	1.091408
C10	H34	1.091538
C10	H36	1.092481
C11	H39	1.092854
C11	H37	1.090526
C11	H38	1.090890
C12	H40	1.086474
C12	C13	1.335377
C13	C14	1.460920
C13	H41	1.086454
C14	C16	1.347681
C14	C15	1.496505
C15	H43	1.082479
C15	H44	1.092389
C15	H42	1.091352
C16	H45	1.083547
C16	C17	1.467491
C18	H47	1.090513
C18	H46	1.092577
C18	C19	1.457209
C19	C20	1.198909
C20	H48	1.063231

Total SCF energy

	Value	Units
Total Energy	-853.22830510	Eh
Nuclear Repulsion	1526.91052408	Eh
Electronic Energy	-2380.13882918	Eh
One Electron Energy	-4187.89230902	Eh
Two Electron Energy	1807.75347984	Eh
Potential Energy	-1702.41626846	Eh
Kinetic Energy	849.18796336	Eh
Virial Ratio	2.00475789
Dispersion correction	-0.022247479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.23691	33.42276	-0.81415
y	18.08662	-18.07165	0.01497
z	-6.59392	6.94808	0.35416
μ [Debye]			2.25703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2283051	Eh
Final Single Point Energy	-853.25055258
Nuclear Repulsion	1526.91052408	Eh
Dispersion correction	-0.022247479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License