Kinoprene_CONF21_gas

Title:	Kinoprene_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350435
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_CONF21_gas
O	3.283757	-1.377629	1.299975
O	2.975942	-1.720464	-0.888216
C	-4.378933	-0.076113	0.096861
C	-3.487970	1.096767	0.532024
C	-2.445127	1.542876	-0.488347
C	-1.537317	2.640760	0.054234
C	-0.410147	3.067862	-0.889100
C	-3.760821	-1.444077	0.446955
C	-5.760407	0.023534	0.736811
C	0.259632	4.339850	-0.377880
C	0.630423	1.966615	-1.073808
C	-2.441726	-1.692872	-0.197883
C	-1.278141	-1.746996	0.455345
C	0.036482	-1.844438	-0.171195
C	0.087595	-2.083999	-1.647792
C	1.107415	-1.663792	0.626945
C	2.514447	-1.605889	0.216432
C	4.670841	-1.196122	1.068215
C	4.970694	0.134117	0.554349
C	5.232314	1.233424	0.153972
H	-4.508004	-0.028875	-0.991623
H	-4.122280	1.957652	0.768129
H	-2.988506	0.837435	1.473167
H	-1.843216	0.689067	-0.800730
H	-2.953663	1.902420	-1.389625
H	-1.094570	2.309667	1.001590
H	-2.150354	3.515159	0.300478
H	-0.853595	3.289741	-1.868021
H	-4.462775	-2.227200	0.140450
H	-3.665401	-1.519134	1.534746
H	-5.688032	0.016568	1.826702
H	-6.262608	0.947362	0.447709
H	-6.403174	-0.808247	0.444174
H	0.707491	4.176527	0.605440
H	-0.454437	5.159887	-0.282867
H	1.054608	4.669884	-1.048557
H	0.203745	1.049964	-1.481143
H	1.423158	2.280454	-1.754309
H	1.100183	1.709587	-0.121207
H	-2.454675	-1.781237	-1.280616
H	-1.286950	-1.638882	1.536289
H	-0.506098	-2.962441	-1.905391
H	1.095966	-2.224163	-2.015910
H	-0.350025	-1.237523	-2.182300
H	0.933949	-1.500374	1.683951
H	5.063317	-1.954883	0.387166
H	5.148379	-1.333672	2.038857
H	5.452472	2.205736	-0.215203

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	1.417977
O1	C17	1.348335
O2	C17	1.202644
C3	C9	1.525757
C3	H21	1.097127
C3	C8	1.541413
C3	C4	1.535848
C4	H23	1.096571
C4	H22	1.095088
C4	C5	1.525677
C5	H24	1.090353
C5	H25	1.095529
C5	C6	1.524422
C6	H27	1.095912
C6	H26	1.096873
C6	C7	1.530623
C7	C10	1.525747
C7	C11	1.526318
C7	H28	1.097343
C8	H30	1.094545
C8	H29	1.095430
C8	C12	1.489203
C9	H32	1.090525
C9	H33	1.091167
C9	H31	1.092314
C10	H35	1.091505
C10	H34	1.092781
C10	H36	1.091200
C11	H38	1.090874
C11	H37	1.090057
C11	H39	1.092788
C12	H40	1.086410
C12	C13	1.335502
C13	H41	1.086373
C13	C14	1.459548
C14	C15	1.496777
C14	C16	1.347797
C15	H43	1.082575
C15	H44	1.092580
C15	H42	1.091095
C16	C17	1.466838
C16	H45	1.083539
C18	C19	1.457225
C18	H47	1.090462
C18	H46	1.092512
C19	C20	1.198842
C20	H48	1.063085

Total SCF energy

	Value	Units
Total Energy	-853.22712384	Eh
Nuclear Repulsion	1547.40292272	Eh
Electronic Energy	-2400.63004656	Eh
One Electron Energy	-4229.04336432	Eh
Two Electron Energy	1828.41331776	Eh
Potential Energy	-1702.41545716	Eh
Kinetic Energy	849.18833332	Eh
Virial Ratio	2.00475606
Dispersion correction	-0.022439151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.74444	26.93892	-0.80552
y	16.33449	-16.25936	0.07513
z	-3.38256	3.67829	0.29573
μ [Debye]			2.18943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22712384	Eh
Final Single Point Energy	-853.24956299
Nuclear Repulsion	1547.40292272	Eh
Dispersion correction	-0.022439151	Eh

Report data

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