Kinoprene_CONF325_gas

Title:	Kinoprene_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350393
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_CONF325_gas
O	3.877456	-0.459744	0.347570
O	3.311051	-2.317337	-0.761242
C	-4.219674	-0.437822	0.055754
C	-3.617366	0.519233	-0.978054
C	-3.006805	1.798663	-0.416132
C	-2.342761	2.636753	-1.504206
C	-1.609989	3.893086	-1.021532
C	-3.189587	-0.911900	1.093852
C	-5.436348	0.152296	0.760809
C	-2.552432	4.906221	-0.379173
C	-0.447116	3.561275	-0.089940
C	-1.971265	-1.515830	0.482919
C	-0.732245	-1.044529	0.646329
C	0.481564	-1.608784	0.062515
C	0.339911	-2.825858	-0.796568
C	1.641535	-0.983578	0.346330
C	2.986153	-1.366366	-0.100404
C	5.242784	-0.705172	0.052780
C	5.830301	-1.693513	0.947474
C	6.334636	-2.487419	1.690985
H	-4.557017	-1.323950	-0.495579
H	-2.845714	-0.012537	-1.543915
H	-4.392983	0.778748	-1.706361
H	-3.774652	2.387658	0.093472
H	-2.263692	1.541767	0.342885
H	-3.098370	2.928917	-2.241662
H	-1.628233	2.004940	-2.042861
H	-1.185797	4.363555	-1.915682
H	-3.672991	-1.656929	1.735716
H	-2.908606	-0.084578	1.751281
H	-6.191059	0.475271	0.042368
H	-5.903862	-0.579848	1.421213
H	-5.171512	1.016726	1.372112
H	-2.030339	5.835618	-0.146659
H	-2.973265	4.531089	0.555588
H	-3.384856	5.153764	-1.040325
H	0.220428	2.818305	-0.530471
H	0.146671	4.450567	0.126549
H	-0.794377	3.167959	0.867349
H	-2.136775	-2.390593	-0.140045
H	-0.594300	-0.165982	1.270864
H	-0.338700	-2.621379	-1.626808
H	-0.100692	-3.641056	-0.219585
H	1.284281	-3.167163	-1.200958
H	1.605103	-0.103930	0.978248
H	5.745278	0.253876	0.182742
H	5.375271	-1.018964	-0.985226
H	6.770772	-3.200510	2.347682

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	1.418188
O1	C17	1.347986
O2	C17	1.202752
C3	C4	1.532151
C3	H21	1.096810
C3	C9	1.525004
C3	C8	1.537360
C4	H23	1.095153
C4	H22	1.094726
C4	C5	1.524953
C5	C6	1.525534
C5	H24	1.093709
C5	H25	1.092849
C6	C7	1.532417
C6	H27	1.095394
C6	H26	1.095512
C7	H28	1.095803
C7	C11	1.526511
C7	C10	1.525538
C8	C12	1.490731
C8	H29	1.095781
C8	H30	1.093446
C9	H32	1.091209
C9	H31	1.090898
C9	H33	1.091361
C10	H35	1.091605
C10	H34	1.091065
C10	H36	1.091480
C11	H38	1.091004
C11	H37	1.091644
C11	H39	1.091646
C12	H40	1.086595
C12	C13	1.335664
C13	C14	1.460327
C13	H41	1.086700
C14	C15	1.496449
C14	C16	1.347949
C15	H44	1.082523
C15	H42	1.091615
C15	H43	1.091599
C16	H45	1.083710
C16	C17	1.467684
C18	H47	1.092463
C18	H46	1.090488
C18	C19	1.456870
C19	C20	1.198937
C20	H48	1.062998

Total SCF energy

	Value	Units
Total Energy	-853.22846164	Eh
Nuclear Repulsion	1494.33230002	Eh
Electronic Energy	-2347.56076167	Eh
One Electron Energy	-4122.75501781	Eh
Two Electron Energy	1775.19425614	Eh
Potential Energy	-1702.41600984	Eh
Kinetic Energy	849.18754820	Eh
Virial Ratio	2.00475856
Dispersion correction	-0.020549424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.35249	35.55349	-0.79900
y	20.34220	-19.91958	0.42262
z	-2.66667	2.80812	0.14145
μ [Debye]			2.32545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22846164	Eh
Final Single Point Energy	-853.24901107
Nuclear Repulsion	1494.33230002	Eh
Dispersion correction	-0.020549424	Eh

Report data

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