Kinoprene_CONF886_gas

Title:	Kinoprene_CONF886_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350299
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_CONF886_gas
O	4.441812	-1.045239	0.242185
O	3.628521	-3.051500	-0.321009
C	-3.226205	0.416324	-0.135883
C	-4.254282	1.405707	0.416588
C	-4.898658	2.338085	-0.607981
C	-3.919726	3.159298	-1.444823
C	-2.917353	4.007367	-0.659598
C	-2.580431	-0.345769	1.034621
C	-3.837410	-0.530531	-1.161520
C	-1.967751	4.717286	-1.619376
C	-3.605966	5.013472	0.256369
C	-1.480797	-1.266600	0.618565
C	-0.184071	-0.967641	0.733068
C	0.930394	-1.810048	0.306593
C	0.607538	-3.160294	-0.251657
C	2.168728	-1.295037	0.440703
C	3.440305	-1.932150	0.076657
C	5.755367	-1.498280	-0.040962
C	6.329250	-2.257900	1.061881
C	6.835289	-2.859043	1.967381
H	-2.424192	0.979878	-0.626072
H	-5.045878	0.843564	0.924649
H	-3.775114	2.006220	1.197027
H	-5.534359	1.762006	-1.285906
H	-5.582414	3.007107	-0.078229
H	-4.494146	3.819402	-2.104351
H	-3.364887	2.492312	-2.113091
H	-2.313906	3.339310	-0.033723
H	-3.357943	-0.914599	1.556670
H	-2.192453	0.382131	1.752704
H	-4.635986	-1.129124	-0.716180
H	-4.265977	0.012622	-2.003931
H	-3.096004	-1.216307	-1.572661
H	-1.443090	4.007209	-2.260809
H	-1.214418	5.295267	-1.082011
H	-2.510661	5.408138	-2.268497
H	-2.875709	5.628452	0.784532
H	-4.249398	5.686383	-0.315649
H	-4.226356	4.528732	1.011360
H	-1.775552	-2.215039	0.181377
H	0.085467	-0.011735	1.174347
H	0.052819	-3.745330	0.484142
H	1.489862	-3.719133	-0.536722
H	-0.036156	-3.058484	-1.127392
H	2.262704	-0.296370	0.850597
H	6.344258	-0.596046	-0.210274
H	5.781052	-2.095622	-0.955226
H	7.266648	-3.398438	2.775646

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	1.418043
O1	C17	1.347971
O2	C17	1.202709
C3	C8	1.538795
C3	C4	1.530047
C3	C9	1.523823
C3	H21	1.095949
C4	C5	1.527839
C4	H23	1.095127
C4	H22	1.095790
C5	C6	1.527417
C5	H25	1.093503
C5	H24	1.093419
C6	H27	1.095125
C6	H26	1.095752
C6	C7	1.529886
C7	C11	1.524936
C7	H28	1.096434
C7	C10	1.525419
C8	H30	1.093622
C8	H29	1.095732
C8	C12	1.493395
C9	H33	1.090417
C9	H32	1.090111
C9	H31	1.092870
C10	H35	1.091024
C10	H34	1.091290
C10	H36	1.092422
C11	H38	1.092712
C11	H37	1.091069
C11	H39	1.090811
C12	C13	1.335659
C12	H40	1.085150
C13	C14	1.460672
C13	H41	1.086800
C14	C16	1.347848
C14	C15	1.496343
C15	H43	1.082617
C15	H44	1.091613
C15	H42	1.091504
C16	H45	1.083596
C16	C17	1.468111
C18	H46	1.090635
C18	H47	1.092408
C18	C19	1.456924
C19	C20	1.198907
C20	H48	1.063160

Total SCF energy

	Value	Units
Total Energy	-853.22827460	Eh
Nuclear Repulsion	1448.61810045	Eh
Electronic Energy	-2301.84637504	Eh
One Electron Energy	-4031.19742272	Eh
Two Electron Energy	1729.35104767	Eh
Potential Energy	-1702.41065914	Eh
Kinetic Energy	849.18238455	Eh
Virial Ratio	2.00476445
Dispersion correction	-0.019638413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.40111	41.64413	-0.75698
y	25.16875	-24.54429	0.62446
z	-6.57025	6.61663	0.04638
μ [Debye]			2.49708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2282746	Eh
Final Single Point Energy	-853.24791301
Nuclear Repulsion	1448.61810045	Eh
Dispersion correction	-0.019638413	Eh

Report data

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