Kinoprene_CONF193_gas

Title:	Kinoprene_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350442
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_CONF193_gas
O	4.202507	-3.510128	0.342333
O	4.885707	-1.391744	0.131420
C	-2.582740	1.000008	0.081993
C	-4.031500	1.076480	0.570394
C	-5.033552	1.686805	-0.404946
C	-4.715551	3.123929	-0.800424
C	-5.817595	3.816444	-1.604103
C	-1.718101	0.352595	1.174218
C	-2.456737	0.244124	-1.234678
C	-5.485980	5.291155	-1.804393
C	-6.059446	3.135923	-2.947719
C	-0.256367	0.382022	0.881812
C	0.520546	-0.701283	0.804011
C	1.958628	-0.707134	0.548377
C	2.632727	0.611459	0.334698
C	2.568271	-1.909073	0.531907
C	3.994598	-2.178429	0.314865
C	5.541297	-3.949847	0.183562
C	6.323666	-3.806146	1.404084
C	6.979301	-3.725251	2.404406
H	-2.212366	2.021153	-0.070854
H	-4.364538	0.064628	0.827731
H	-4.056438	1.646674	1.505674
H	-5.111786	1.055801	-1.293723
H	-6.023512	1.659833	0.062001
H	-3.784549	3.160993	-1.378271
H	-4.525553	3.704524	0.109708
H	-6.744948	3.755041	-1.021388
H	-2.046972	-0.678831	1.336486
H	-1.895739	0.884744	2.116107
H	-2.862169	-0.766833	-1.144505
H	-2.993034	0.743129	-2.042205
H	-1.415761	0.151201	-1.545206
H	-5.346381	5.803297	-0.851062
H	-6.279763	5.809662	-2.344074
H	-4.565606	5.410327	-2.380674
H	-6.831502	3.654035	-3.518537
H	-5.149490	3.134165	-3.553154
H	-6.382555	2.100865	-2.835422
H	0.175651	1.367868	0.732379
H	0.060999	-1.674296	0.953224
H	2.503751	1.243538	1.215251
H	2.170557	1.136446	-0.503402
H	3.692803	0.514796	0.137199
H	1.960981	-2.790324	0.700955
H	6.036637	-3.425243	-0.636960
H	5.470349	-5.004519	-0.084190
H	7.557642	-3.634167	3.291921

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	1.348111
O1	C18	1.418069
O2	C17	1.202747
C3	H21	1.096939
C3	C4	1.530781
C3	C9	1.523437
C3	C8	1.536131
C4	H23	1.095670
C4	H22	1.095893
C4	C5	1.525743
C5	C6	1.524091
C5	H24	1.092800
C5	H25	1.094892
C6	H27	1.096143
C6	H26	1.096378
C6	C7	1.529699
C7	C10	1.524748
C7	H28	1.096955
C7	C11	1.525420
C8	H29	1.094681
C8	C12	1.490984
C8	H30	1.096309
C9	H32	1.090285
C9	H31	1.092950
C9	H33	1.090272
C10	H34	1.091154
C10	H36	1.092424
C10	H35	1.090961
C11	H38	1.092966
C11	H37	1.091029
C11	H39	1.090117
C12	H40	1.086675
C12	C13	1.335364
C13	C14	1.460638
C13	H41	1.086371
C14	C15	1.496247
C14	C16	1.347811
C15	H43	1.091615
C15	H44	1.082641
C15	H42	1.091573
C16	H45	1.083504
C16	C17	1.467675
C18	H47	1.090439
C18	H46	1.092624
C18	C19	1.456855
C19	C20	1.198768
C20	H48	1.063230

Total SCF energy

	Value	Units
Total Energy	-853.23034467	Eh
Nuclear Repulsion	1410.32500136	Eh
Electronic Energy	-2263.55534603	Eh
One Electron Energy	-3954.67496056	Eh
Two Electron Energy	1691.11961453	Eh
Potential Energy	-1702.42073539	Eh
Kinetic Energy	849.19039072	Eh
Virial Ratio	2.00475742
Dispersion correction	-0.018813507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.58009	48.55978	-1.02031
y	29.26214	-29.17328	0.08885
z	-11.50309	11.54051	0.03743
μ [Debye]			2.60497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23034467	Eh
Final Single Point Energy	-853.24915817
Nuclear Repulsion	1410.32500136	Eh
Dispersion correction	-0.018813507	Eh

Report data

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