Kinoprene_CONF295_gas

Title:	Kinoprene_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350403
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_CONF295_gas
O	5.162970	-1.604232	1.099372
O	3.920861	-3.456100	0.930962
C	-2.304205	1.005077	-0.474902
C	-3.158143	2.091837	-1.129897
C	-4.432228	2.454988	-0.374840
C	-5.286924	3.451293	-1.152273
C	-6.581129	3.903500	-0.467694
C	-1.109845	0.672325	-1.383718
C	-1.831729	1.404088	0.918206
C	-7.548125	2.747158	-0.232838
C	-6.317818	4.667157	0.826560
C	-0.318397	-0.503142	-0.920470
C	0.957803	-0.448837	-0.531300
C	1.760452	-1.577633	-0.067433
C	1.113072	-2.926615	-0.039376
C	3.028292	-1.310578	0.304236
C	4.028848	-2.266101	0.794403
C	6.259234	-2.385754	1.545446
C	6.959468	-3.037954	0.446774
C	7.568994	-3.563044	-0.442322
H	-2.920362	0.100972	-0.384577
H	-2.547603	2.993043	-1.263050
H	-3.428740	1.762812	-2.139410
H	-5.003145	1.541938	-0.177327
H	-4.177060	2.872983	0.602119
H	-5.539943	3.015474	-2.124989
H	-4.681227	4.337284	-1.372373
H	-7.067100	4.598557	-1.161706
H	-0.463081	1.551419	-1.466352
H	-1.486708	0.467487	-2.392036
H	-1.181690	0.645554	1.354603
H	-1.266733	2.339185	0.882969
H	-2.666408	1.549072	1.603493
H	-7.164352	2.040371	0.505148
H	-7.739588	2.192484	-1.153087
H	-8.508189	3.108820	0.138158
H	-5.631380	5.500533	0.667083
H	-7.242869	5.077421	1.234134
H	-5.884833	4.025966	1.596354
H	-0.849162	-1.450914	-0.898807
H	1.461437	0.513478	-0.555941
H	0.245117	-2.910924	0.622753
H	1.784109	-3.707811	0.294419
H	0.748181	-3.186989	-1.034500
H	3.372671	-0.285292	0.239490
H	5.942736	-3.132349	2.277691
H	6.930511	-1.686076	2.044747
H	8.094273	-4.037065	-1.236283

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	1.348076
O1	C18	1.418292
O2	C17	1.202667
C3	H21	1.097822
C3	C4	1.529469
C3	C9	1.524202
C3	C8	1.537259
C4	C5	1.524888
C4	H23	1.095717
C4	H22	1.096659
C5	H25	1.092831
C5	H24	1.094814
C5	C6	1.525625
C6	C7	1.532353
C6	H27	1.095579
C6	H26	1.095506
C7	C11	1.525647
C7	H28	1.095867
C7	C10	1.525571
C8	H29	1.094504
C8	C12	1.490876
C8	H30	1.095760
C9	H32	1.093100
C9	H33	1.089646
C9	H31	1.090122
C10	H34	1.091537
C10	H35	1.091412
C10	H36	1.090945
C11	H37	1.091396
C11	H39	1.091414
C11	H38	1.090941
C12	C13	1.335323
C12	H40	1.086486
C13	C14	1.460684
C13	H41	1.086418
C14	C16	1.347915
C14	C15	1.496543
C15	H43	1.082579
C15	H44	1.091427
C15	H42	1.091791
C16	H45	1.083513
C16	C17	1.467788
C18	H47	1.090625
C18	C19	1.456974
C18	H46	1.092592
C19	C20	1.199055
C20	H48	1.063479

Total SCF energy

	Value	Units
Total Energy	-853.22971997	Eh
Nuclear Repulsion	1398.41178712	Eh
Electronic Energy	-2251.64150710	Eh
One Electron Energy	-3930.87548815	Eh
Two Electron Energy	1679.23398106	Eh
Potential Energy	-1702.41532253	Eh
Kinetic Energy	849.18560256	Eh
Virial Ratio	2.00476235
Dispersion correction	-0.018458256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.35194	52.67907	-0.67288
y	27.75647	-27.01024	0.74623
z	-3.11632	2.93783	-0.17848
μ [Debye]			2.59398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22971997	Eh
Final Single Point Energy	-853.24817823
Nuclear Repulsion	1398.41178712	Eh
Dispersion correction	-0.018458256	Eh

Report data

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