Kinoprene_CONF755_gas

Title:	Kinoprene_CONF755_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350310
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_CONF755_gas
O	4.166634	-1.657846	1.193234
O	3.460151	-3.242116	-0.218367
C	-3.251801	0.474172	-0.647495
C	-4.368720	1.426018	-0.213665
C	-4.050971	2.349826	0.961007
C	-2.790829	3.197448	0.799158
C	-2.740156	4.091424	-0.441683
C	-2.806511	-0.438018	0.507486
C	-3.701522	-0.334372	-1.860494
C	-3.907351	5.071112	-0.490596
C	-1.410996	4.838374	-0.494381
C	-1.673973	-1.338485	0.138984
C	-0.414860	-1.150477	0.542926
C	0.732032	-1.977110	0.175998
C	0.490051	-3.134608	-0.741585
C	1.926232	-1.626957	0.693954
C	3.217602	-2.288245	0.472682
C	5.494472	-2.139600	1.066601
C	6.150619	-1.640205	-0.134653
C	6.718911	-1.219167	-1.102807
H	-2.380919	1.068445	-0.946943
H	-4.655861	2.030349	-1.080472
H	-5.257436	0.835374	0.035690
H	-4.913623	3.000735	1.127089
H	-3.959039	1.764814	1.880363
H	-1.910330	2.545693	0.795543
H	-2.681227	3.829193	1.687783
H	-2.795040	3.454294	-1.332169
H	-3.665084	-1.038118	0.830860
H	-2.511849	0.171633	1.364624
H	-4.532895	-0.996167	-1.605719
H	-4.040791	0.322950	-2.662313
H	-2.898589	-0.948989	-2.268252
H	-3.918773	5.709941	0.395939
H	-4.871582	4.564109	-0.542972
H	-3.837667	5.722543	-1.362957
H	-1.332681	5.452516	-1.392643
H	-1.299334	5.500314	0.367568
H	-0.564647	4.149583	-0.491623
H	-1.906654	-2.173116	-0.514167
H	-0.205082	-0.311934	1.201802
H	-0.239931	-3.815952	-0.300719
H	1.391652	-3.692448	-0.960331
H	0.066962	-2.782054	-1.684090
H	1.964273	-0.764191	1.348397
H	5.524419	-3.231528	1.078685
H	6.021349	-1.777168	1.949966
H	7.212811	-0.855716	-1.971456

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	1.418195
O1	C17	1.348058
O2	C17	1.202601
C3	C4	1.530270
C3	H21	1.096022
C3	C9	1.525568
C3	C8	1.537646
C4	H22	1.094998
C4	H23	1.095835
C4	C5	1.527822
C5	C6	1.527290
C5	H24	1.093359
C5	H25	1.093575
C6	H27	1.095796
C6	H26	1.095480
C6	C7	1.530179
C7	H28	1.096318
C7	C10	1.524639
C7	C11	1.525575
C8	H29	1.096284
C8	H30	1.092330
C8	C12	1.493076
C9	H32	1.090912
C9	H31	1.092732
C9	H33	1.090285
C10	H34	1.092784
C10	H36	1.090978
C10	H35	1.090659
C11	H39	1.091214
C11	H37	1.090953
C11	H38	1.092515
C12	H40	1.085060
C12	C13	1.335620
C13	H41	1.086866
C13	C14	1.460589
C14	C15	1.496768
C14	C16	1.347961
C15	H43	1.082552
C15	H44	1.091611
C15	H42	1.091543
C16	H45	1.083563
C16	C17	1.467617
C18	C19	1.457030
C18	H47	1.090546
C18	H46	1.092405
C19	C20	1.198979
C20	H48	1.063290

Total SCF energy

	Value	Units
Total Energy	-853.22832289	Eh
Nuclear Repulsion	1459.80132698	Eh
Electronic Energy	-2313.02964987	Eh
One Electron Energy	-4053.57211728	Eh
Two Electron Energy	1740.54246742	Eh
Potential Energy	-1702.41226009	Eh
Kinetic Energy	849.18393720	Eh
Virial Ratio	2.00476267
Dispersion correction	-0.019902321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.73877	38.96414	-0.77463
y	25.99155	-25.47033	0.52122
z	-4.84682	5.06844	0.22161
μ [Debye]			2.43911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22832289	Eh
Final Single Point Energy	-853.24822521
Nuclear Repulsion	1459.80132698	Eh
Dispersion correction	-0.019902321	Eh

Report data

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