Hydroprene_CONF468_gas

Title:	Hydroprene_CONF468_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350995
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_CONF468_gas
O	3.982973	-3.728804	0.968395
O	4.560416	-1.573638	1.126257
C	-2.891609	0.222624	0.259545
C	-2.673792	1.622466	0.838792
C	-2.691131	2.776860	-0.160487
C	-3.995905	2.897431	-0.938945
C	-4.078713	4.104552	-1.875492
C	-1.892662	-0.133811	-0.857877
C	-2.862986	-0.819344	1.371141
C	-5.334033	4.016257	-2.738185
C	-4.050598	5.429021	-1.118203
C	-0.463485	-0.042810	-0.436274
C	0.327123	-1.096598	-0.216198
C	1.720945	-1.038278	0.219724
C	2.330400	0.315480	0.409128
C	2.349569	-2.212101	0.425096
C	3.736722	-2.416301	0.871157
C	5.281571	-4.136934	1.392398
C	6.283845	-4.142666	0.256820
H	-3.887285	0.190688	-0.196015
H	-1.726441	1.638699	1.388121
H	-3.448621	1.801745	1.591751
H	-1.856863	2.686902	-0.865212
H	-2.504759	3.699416	0.394904
H	-4.147720	1.990720	-1.533669
H	-4.836868	2.935308	-0.235274
H	-3.207854	4.074472	-2.541906
H	-2.056614	0.530878	-1.712281
H	-2.110950	-1.145029	-1.211674
H	-1.891885	-0.847439	1.868005
H	-3.616149	-0.601731	2.129955
H	-3.064719	-1.820399	0.985887
H	-5.398152	4.850991	-3.437697
H	-6.234864	4.036306	-2.120469
H	-5.356346	3.094305	-3.321460
H	-3.129938	5.565500	-0.550824
H	-4.134732	6.274690	-1.802247
H	-4.885164	5.491735	-0.415570
H	-0.068016	0.957928	-0.292105
H	-0.084931	-2.091048	-0.364944
H	1.775291	0.873530	1.165880
H	2.265181	0.887552	-0.518121
H	3.368348	0.268744	0.712829
H	1.790788	-3.124418	0.251479
H	5.140800	-5.145806	1.780368
H	5.631007	-3.506731	2.212237
H	6.475711	-3.137799	-0.114831
H	7.230354	-4.554373	0.609117
H	5.939062	-4.762059	-0.571059

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	1.338939
O1	C18	1.425730
O2	C17	1.205665
C3	C8	1.540640
C3	C4	1.530532
C3	C9	1.523864
C3	H20	1.095411
C4	H22	1.095193
C4	C5	1.526920
C4	H21	1.095217
C5	C6	1.524129
C5	H24	1.092842
C5	H23	1.095780
C6	H26	1.097181
C6	H25	1.094929
C6	C7	1.530071
C7	C11	1.525941
C7	H27	1.096999
C7	C10	1.525734
C8	C12	1.492842
C8	H28	1.094851
C8	H29	1.093336
C9	H32	1.091434
C9	H31	1.091058
C9	H30	1.091192
C10	H35	1.091193
C10	H33	1.090967
C10	H34	1.092461
C11	H36	1.090028
C11	H37	1.090940
C11	H38	1.092761
C12	H39	1.085660
C12	C13	1.335651
C13	C14	1.461564
C13	H40	1.086667
C14	C15	1.496653
C14	C16	1.347296
C15	H41	1.091897
C15	H43	1.082476
C15	H42	1.091472
C16	H44	1.083836
C16	C17	1.471347
C18	H45	1.090027
C18	H46	1.091511
C18	C19	1.514636
C19	H48	1.090640
C19	H49	1.089911
C19	H47	1.088437

Total SCF energy

	Value	Units
Total Energy	-816.41212299	Eh
Nuclear Repulsion	1388.75750883	Eh
Electronic Energy	-2205.16963182	Eh
One Electron Energy	-3862.47002045	Eh
Two Electron Energy	1657.30038863	Eh
Potential Energy	-1628.88794552	Eh
Kinetic Energy	812.47582254	Eh
Virial Ratio	2.00484482
Dispersion correction	-0.019906938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32883	25.63328	-0.69555
y	19.66004	-19.76510	-0.10506
z	-6.17821	5.95949	-0.21872
μ [Debye]			1.87243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41212299	Eh
Final Single Point Energy	-816.43202992
Nuclear Repulsion	1388.75750883	Eh
Dispersion correction	-0.019906938	Eh

Report data

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