Hydroprene_CONF123_gas

Title:	Hydroprene_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351114
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF123_gas
O	3.470654	-0.618962	1.005793
O	3.154610	-1.312879	-1.093662
C	-4.210450	-0.218360	0.236886
C	-3.299847	0.948731	0.643858
C	-2.383898	1.467322	-0.466461
C	-1.157772	2.182533	0.085449
C	-0.268457	2.864579	-0.955294
C	-3.529716	-1.578291	0.494873
C	-5.539036	-0.175978	0.983847
C	0.899979	3.562247	-0.267323
C	0.247913	1.891245	-2.009892
C	-2.218399	-1.734520	-0.196396
C	-1.033189	-1.632904	0.410716
C	0.263881	-1.630868	-0.260641
C	0.291867	-1.980262	-1.715622
C	1.331220	-1.260225	0.474240
C	2.715221	-1.090691	0.006942
C	4.844331	-0.363694	0.721971
C	5.467929	0.237245	1.959479
H	-4.423528	-0.137458	-0.836035
H	-2.692895	0.638660	1.502412
H	-3.909181	1.780850	1.009016
H	-2.951684	2.140277	-1.118292
H	-2.062983	0.639154	-1.100367
H	-1.479872	2.933083	0.816280
H	-0.555471	1.456375	0.645578
H	-0.869796	3.628846	-1.462948
H	-4.208430	-2.375747	0.175560
H	-3.394789	-1.695257	1.574885
H	-5.382600	-0.219662	2.064082
H	-6.083418	0.744247	0.768601
H	-6.183587	-1.013166	0.710883
H	1.537249	2.836905	0.244316
H	0.556525	4.282510	0.477323
H	1.523394	4.099531	-0.983700
H	0.821777	1.083062	-1.550357
H	-0.560694	1.439805	-2.585710
H	0.905193	2.394956	-2.720073
H	-2.259416	-1.877390	-1.272379
H	-1.015798	-1.470239	1.484969
H	-0.226017	-1.211371	-2.293722
H	-0.235997	-2.919439	-1.887059
H	1.297990	-2.068400	-2.105556
H	1.171442	-1.021935	1.519464
H	4.931162	0.317031	-0.128027
H	5.346629	-1.293055	0.442047
H	4.987862	1.176557	2.232361
H	5.403963	-0.439583	2.810771
H	6.522160	0.442584	1.774595

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	1.425730
O1	C17	1.338249
O2	C17	1.205719
C3	C8	1.542520
C3	H20	1.096862
C3	C9	1.524758
C3	C4	1.535228
C4	H21	1.096198
C4	H22	1.094098
C4	C5	1.529937
C5	C6	1.522996
C5	H24	1.091185
C5	H23	1.095506
C6	C7	1.529449
C6	H25	1.095987
C6	H26	1.097186
C7	C10	1.524889
C7	C11	1.525187
C7	H27	1.097007
C8	H29	1.094674
C8	H28	1.094783
C8	C12	1.490575
C9	H30	1.092377
C9	H32	1.091256
C9	H31	1.090640
C10	H35	1.091108
C10	H34	1.091438
C10	H33	1.092707
C11	H36	1.092544
C11	H38	1.090917
C11	H37	1.090509
C12	H39	1.086201
C12	C13	1.335527
C13	H40	1.086638
C13	C14	1.460519
C14	C15	1.496606
C14	C16	1.347827
C15	H43	1.082636
C15	H42	1.090910
C15	H41	1.092519
C16	C17	1.470567
C16	H44	1.083884
C18	H45	1.092439
C18	C19	1.510440
C18	H46	1.092874
C19	H47	1.089604
C19	H49	1.089839
C19	H48	1.089443

Total SCF energy

	Value	Units
Total Energy	-816.41002645	Eh
Nuclear Repulsion	1503.72438078	Eh
Electronic Energy	-2320.13440722	Eh
One Electron Energy	-4092.54936708	Eh
Two Electron Energy	1772.41495986	Eh
Potential Energy	-1628.89163243	Eh
Kinetic Energy	812.48160599	Eh
Virial Ratio	2.00483509
Dispersion correction	-0.023615117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70412	12.11619	-0.58793
y	13.23448	-13.00268	0.23180
z	0.13485	0.29523	0.43008
μ [Debye]			1.94305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41002645	Eh
Final Single Point Energy	-816.43364156
Nuclear Repulsion	1503.72438078	Eh
Dispersion correction	-0.023615117	Eh

Report data

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