Kinoprene_CONF595_gas

Title:	Kinoprene_CONF595_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350341
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_CONF595_gas
O	3.853386	-2.802775	0.493464
O	3.805660	-0.600768	0.869437
C	-3.610134	-0.628022	-1.040514
C	-3.382693	0.857066	-1.337665
C	-4.048782	1.834807	-0.372104
C	-3.583613	3.277333	-0.566388
C	-2.153626	3.577289	-0.103889
C	-3.060786	-1.062838	0.332300
C	-5.076286	-1.025692	-1.168321
C	-1.725686	4.962567	-0.576099
C	-2.008244	3.470220	1.410948
C	-1.665658	-0.596426	0.581880
C	-0.581604	-1.372729	0.512652
C	0.795086	-0.918459	0.693561
C	1.013495	0.532170	0.991883
C	1.766621	-1.844111	0.566129
C	3.214996	-1.628659	0.667128
C	5.271070	-2.765052	0.500728
C	5.817181	-2.292176	-0.764791
C	6.289113	-1.935784	-1.807903
H	-3.042922	-1.185504	-1.794015
H	-2.305205	1.041481	-1.371657
H	-3.741600	1.066535	-2.350624
H	-5.132683	1.794255	-0.507621
H	-3.876902	1.531337	0.665100
H	-4.263699	3.952151	-0.035206
H	-3.677378	3.536031	-1.626865
H	-1.474751	2.848286	-0.562650
H	-3.108443	-2.152994	0.397660
H	-3.716593	-0.680785	1.121706
H	-5.695675	-0.530962	-0.417962
H	-5.472110	-0.761262	-2.150146
H	-5.208588	-2.101096	-1.039734
H	-0.704564	5.192504	-0.268820
H	-2.375945	5.735311	-0.159143
H	-1.770877	5.046151	-1.662881
H	-2.649129	4.197537	1.915170
H	-2.277267	2.483384	1.790020
H	-0.981175	3.665511	1.723079
H	-1.546862	0.459148	0.806087
H	-0.713057	-2.428268	0.290571
H	2.060101	0.784520	1.105011
H	0.489331	0.809256	1.908659
H	0.596397	1.146997	0.191610
H	1.472968	-2.864746	0.351118
H	5.588001	-3.793836	0.675744
H	5.647873	-2.149827	1.321313
H	6.699597	-1.608302	-2.732211

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	1.418204
O1	C17	1.347683
O2	C17	1.202652
C3	C8	1.541255
C3	C4	1.531507
C3	C9	1.524493
C3	H21	1.095573
C4	H22	1.093684
C4	H23	1.094887
C4	C5	1.527076
C5	H25	1.094271
C5	H24	1.093092
C5	C6	1.528074
C6	H27	1.095595
C6	H26	1.095468
C6	C7	1.532561
C7	C10	1.524831
C7	C11	1.525559
C7	H28	1.096712
C8	H30	1.095084
C8	H29	1.093153
C8	C12	1.492050
C9	H32	1.091137
C9	H31	1.091531
C9	H33	1.091115
C10	H34	1.090863
C10	H35	1.092622
C10	H36	1.090928
C11	H38	1.090832
C11	H37	1.092686
C11	H39	1.091071
C12	C13	1.335145
C12	H40	1.085642
C13	C14	1.460946
C13	H41	1.086629
C14	C15	1.497005
C14	C16	1.347943
C15	H42	1.082526
C15	H43	1.091789
C15	H44	1.091980
C16	C17	1.467791
C16	H45	1.083586
C18	H47	1.092631
C18	H46	1.090629
C18	C19	1.457185
C19	C20	1.199090
C20	H48	1.063055

Total SCF energy

	Value	Units
Total Energy	-853.22706671	Eh
Nuclear Repulsion	1488.78900758	Eh
Electronic Energy	-2342.01607429	Eh
One Electron Energy	-4111.54564792	Eh
Two Electron Energy	1769.52957363	Eh
Potential Energy	-1702.41133836	Eh
Kinetic Energy	849.18427165	Eh
Virial Ratio	2.00476080
Dispersion correction	-0.021387787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.54074	37.64910	-0.89164
y	23.42490	-23.62801	-0.20312
z	-2.39812	2.25842	-0.13970
μ [Debye]			2.35140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22706671	Eh
Final Single Point Energy	-853.24845449
Nuclear Repulsion	1488.78900758	Eh
Dispersion correction	-0.021387787	Eh

Report data

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