Kinoprene_CONF710_gas

Title:	Kinoprene_CONF710_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350318
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_CONF710_gas
O	4.562675	-1.922599	1.841352
O	4.684619	-1.210525	-0.274441
C	-2.754467	0.916586	0.333180
C	-2.687770	1.829107	-0.892432
C	-3.406734	3.169668	-0.745888
C	-4.889157	3.080105	-0.388986
C	-5.752452	2.250019	-1.341769
C	-2.174833	-0.478251	0.029386
C	-2.080791	1.539531	1.549913
C	-7.190164	2.197349	-0.835889
C	-5.706485	2.783938	-2.769464
C	-0.745895	-0.465215	-0.401371
C	0.270838	-0.902839	0.345981
C	1.678326	-0.895672	-0.044896
C	2.020063	-0.361605	-1.400590
C	2.564491	-1.369714	0.853337
C	4.019858	-1.472855	0.692693
C	5.968243	-2.113004	1.853333
C	6.364736	-3.363417	1.219480
C	6.712248	-4.401345	0.729878
H	-3.808933	0.750093	0.580350
H	-1.639006	2.031328	-1.133247
H	-3.092995	1.293356	-1.758048
H	-2.903147	3.774609	0.012970
H	-3.286797	3.726885	-1.678834
H	-5.297793	4.095812	-0.343285
H	-4.998184	2.678616	0.624116
H	-5.369290	1.222568	-1.352912
H	-2.778847	-0.938295	-0.760081
H	-2.287994	-1.109387	0.915039
H	-1.032674	1.769994	1.351082
H	-2.573078	2.464369	1.851663
H	-2.110951	0.864559	2.406979
H	-7.633976	3.195310	-0.811753
H	-7.244462	1.788747	0.174560
H	-7.816395	1.575094	-1.477017
H	-4.700902	2.754535	-3.190754
H	-6.349880	2.200078	-3.429310
H	-6.050167	3.820461	-2.809753
H	-0.545640	-0.063107	-1.389415
H	0.051421	-1.306550	1.330587
H	1.507209	-0.940501	-2.170858
H	3.082435	-0.387309	-1.606774
H	1.673578	0.669360	-1.494649
H	2.186049	-1.719701	1.806472
H	6.249844	-2.130521	2.906669
H	6.486012	-1.276362	1.378598
H	7.011431	-5.317519	0.281245

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	1.418457
O1	C17	1.347716
O2	C17	1.202528
C3	C8	1.540726
C3	H21	1.095770
C3	C4	1.529467
C3	C9	1.523922
C4	H23	1.095686
C4	C5	1.528230
C4	H22	1.094893
C5	C6	1.527409
C5	H24	1.093352
C5	H25	1.093281
C6	C7	1.530397
C6	H26	1.095779
C6	H27	1.095197
C7	C11	1.524958
C7	H28	1.096628
C7	C10	1.525026
C8	H29	1.095323
C8	H30	1.093398
C8	C12	1.492510
C9	H33	1.091356
C9	H31	1.091419
C9	H32	1.090287
C10	H36	1.091060
C10	H35	1.091289
C10	H34	1.092464
C11	H37	1.090664
C11	H39	1.092758
C11	H38	1.090984
C12	C13	1.335588
C12	H40	1.085368
C13	C14	1.460773
C13	H41	1.086543
C14	C15	1.496636
C14	C16	1.347897
C15	H44	1.091690
C15	H43	1.082500
C15	H42	1.091537
C16	C17	1.467834
C16	H45	1.083594
C18	H47	1.092441
C18	H46	1.090469
C18	C19	1.456883
C19	C20	1.199070
C20	H48	1.063088

Total SCF energy

	Value	Units
Total Energy	-853.22801854	Eh
Nuclear Repulsion	1440.96512396	Eh
Electronic Energy	-2294.19314250	Eh
One Electron Energy	-4015.92168194	Eh
Two Electron Energy	1721.72853944	Eh
Potential Energy	-1702.41571961	Eh
Kinetic Energy	849.18770107	Eh
Virial Ratio	2.00475786
Dispersion correction	-0.020033387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.90782	49.00042	-0.90741
y	23.96978	-23.76133	0.20845
z	-9.21731	9.47814	0.26083
μ [Debye]			2.45763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22801854	Eh
Final Single Point Energy	-853.24805193
Nuclear Repulsion	1440.96512396	Eh
Dispersion correction	-0.020033387	Eh

Report data

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