Kinoprene_CONF56_gas

Title:	Kinoprene_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350349
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_CONF56_gas
O	3.711144	-0.333852	1.240202
O	3.345293	-1.132032	-0.816461
C	-4.381469	-0.225393	0.216804
C	-4.218704	1.219845	0.698192
C	-2.886451	1.909707	0.419650
C	-2.542124	2.018579	-1.060924
C	-1.379683	2.962172	-1.375454
C	-3.358825	-1.191309	0.846077
C	-5.799879	-0.701006	0.521278
C	-0.083477	2.535589	-0.694727
C	-1.175883	3.070814	-2.882751
C	-2.047090	-1.260711	0.139345
C	-0.852858	-1.072096	0.705116
C	0.431711	-1.146710	0.016193
C	0.423281	-1.534665	-1.429233
C	1.529074	-0.834795	0.733795
C	2.917375	-0.807787	0.259834
C	5.098521	-0.252875	0.957993
C	5.771377	-1.536554	1.104548
C	6.354523	-2.574293	1.246817
H	-4.252011	-0.251482	-0.871838
H	-5.018289	1.817774	0.247133
H	-4.408222	1.240888	1.777611
H	-2.938080	2.917602	0.845207
H	-2.082433	1.401841	0.955471
H	-3.428296	2.362529	-1.607214
H	-2.308195	1.026448	-1.464199
H	-1.648994	3.956641	-0.998440
H	-3.787892	-2.200261	0.827149
H	-3.213683	-0.946691	1.903091
H	-5.978293	-0.739347	1.598445
H	-6.545257	-0.031406	0.090371
H	-5.982629	-1.699510	0.121533
H	0.218470	1.535466	-1.013275
H	-0.170948	2.517185	0.391609
H	0.731943	3.216772	-0.942909
H	-0.893319	2.105016	-3.308918
H	-2.084587	3.401011	-3.388898
H	-0.384244	3.779980	-3.128930
H	-2.104866	-1.506530	-0.917439
H	-0.814477	-0.819876	1.761322
H	-0.052453	-2.508957	-1.553371
H	1.416148	-1.581992	-1.858052
H	-0.166905	-0.817764	-2.005109
H	1.396672	-0.554869	1.772156
H	5.501470	0.456751	1.681457
H	5.276956	0.146154	-0.043275
H	6.859415	-3.502746	1.363200

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	1.347518
O1	C18	1.418102
O2	C17	1.202772
C3	C4	1.531972
C3	C9	1.526695
C3	C8	1.541032
C3	H21	1.096623
C4	H22	1.095586
C4	H23	1.096132
C4	C5	1.525907
C5	H24	1.095270
C5	H25	1.091548
C5	C6	1.523980
C6	H26	1.096374
C6	C7	1.529891
C6	H27	1.096210
C7	H28	1.097104
C7	C11	1.524887
C7	C10	1.524963
C8	H29	1.096559
C8	H30	1.094615
C8	C12	1.491622
C9	H31	1.092516
C9	H33	1.090965
C9	H32	1.090703
C10	H34	1.092195
C10	H36	1.091107
C10	H35	1.090007
C11	H37	1.092807
C11	H38	1.091310
C11	H39	1.090969
C12	H40	1.086535
C12	C13	1.334864
C13	H41	1.086581
C13	C14	1.459555
C14	C15	1.496608
C14	C16	1.347757
C15	H44	1.092657
C15	H42	1.091319
C15	H43	1.082548
C16	C17	1.467225
C16	H45	1.083551
C18	H46	1.090567
C18	H47	1.092520
C18	C19	1.456724
C19	C20	1.198834
C20	H48	1.063243

Total SCF energy

	Value	Units
Total Energy	-853.22710390	Eh
Nuclear Repulsion	1532.82966942	Eh
Electronic Energy	-2386.05677332	Eh
One Electron Energy	-4199.76506857	Eh
Two Electron Energy	1813.70829524	Eh
Potential Energy	-1702.41927457	Eh
Kinetic Energy	849.19217067	Eh
Virial Ratio	2.00475150
Dispersion correction	-0.022749480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.59979	33.74731	-0.85247
y	13.94735	-13.69314	0.25420
z	-7.66279	8.01781	0.35502
μ [Debye]			2.43451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2271039	Eh
Final Single Point Energy	-853.24985338
Nuclear Repulsion	1532.82966942	Eh
Dispersion correction	-0.022749480	Eh

Report data

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