Hydroprene_CONF111_water

Title:	Hydroprene_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350700
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_CONF111_water
O	3.917326	-1.003655	1.355395
O	3.564319	-1.173693	-0.846403
C	-4.162352	-0.410036	0.106549
C	-3.737653	1.039404	0.367346
C	-2.627160	1.580933	-0.527457
C	-2.262280	3.021540	-0.182127
C	-0.987356	3.549258	-0.848849
C	-3.166194	-1.443449	0.662134
C	-5.537239	-0.668409	0.714249
C	0.263909	2.844696	-0.332779
C	-1.059931	3.479421	-2.370220
C	-1.842666	-1.462037	-0.020050
C	-0.660008	-1.369944	0.598638
C	0.633860	-1.342771	-0.076376
C	0.629617	-1.433152	-1.568967
C	1.727636	-1.207046	0.707073
C	3.126685	-1.133648	0.285833
C	5.337537	-0.941226	1.159132
C	5.954216	-2.312187	0.997784
H	-4.237060	-0.561200	-0.977452
H	-3.440604	1.135563	1.418598
H	-4.615632	1.683804	0.247982
H	-2.946504	1.514712	-1.572085
H	-1.741964	0.950426	-0.442612
H	-3.100836	3.675669	-0.443983
H	-2.143516	3.107467	0.903772
H	-0.902893	4.605483	-0.569992
H	-3.617226	-2.435357	0.538866
H	-3.038826	-1.290131	1.738081
H	-6.286717	0.004829	0.295484
H	-5.871915	-1.691107	0.531670
H	-5.523825	-0.513762	1.795864
H	1.167670	3.304415	-0.737185
H	0.286268	1.789480	-0.615969
H	0.329790	2.894284	0.756037
H	-0.196353	3.966467	-2.826932
H	-1.074237	2.446753	-2.725316
H	-1.955792	3.972906	-2.752782
H	-1.878952	-1.556954	-1.101679
H	-0.640482	-1.271180	1.680252
H	0.111714	-2.337603	-1.891519
H	1.620039	-1.437011	-2.004679
H	0.076522	-0.590202	-1.989185
H	1.571759	-1.143664	1.777829
H	5.716327	-0.458860	2.058737
H	5.576983	-0.296206	0.312748
H	5.620135	-2.813594	0.090263
H	7.038007	-2.208106	0.938444
H	5.728846	-2.951621	1.851264

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	1.336403
O1	C18	1.435066
O2	C17	1.214531
C3	C4	1.532730
C3	H20	1.097037
C3	C9	1.525244
C3	C8	1.539139
C4	C5	1.525490
C4	H22	1.095603
C4	H21	1.096638
C5	C6	1.525693
C5	H23	1.094355
C5	H24	1.090096
C6	H25	1.095276
C6	H26	1.095749
C6	C7	1.532461
C7	H27	1.095676
C7	C11	1.524701
C7	C10	1.525910
C8	H28	1.096589
C8	H29	1.094254
C8	C12	1.489109
C9	H31	1.091446
C9	H32	1.092697
C9	H30	1.091023
C10	H33	1.091636
C10	H34	1.092784
C10	H35	1.091934
C11	H37	1.092109
C11	H38	1.091993
C11	H36	1.091589
C12	H39	1.086392
C12	C13	1.337885
C13	H40	1.086289
C13	C14	1.459615
C14	C15	1.495331
C14	C16	1.352242
C15	H42	1.082033
C15	H41	1.091006
C15	H43	1.092274
C16	H44	1.083897
C16	C17	1.462931
C18	H46	1.090757
C18	H45	1.088783
C18	C19	1.511906
C19	H49	1.089998
C19	H48	1.090393
C19	H47	1.089318

Solvation input


CPCM Dielectric	-0.02037747Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41182551	Eh
Nuclear Repulsion	1461.16583940	Eh
Electronic Energy	-2277.57766491	Eh
One Electron Energy	-4007.85905855	Eh
Two Electron Energy	1730.28139363	Eh
Potential Energy	-1628.86662725	Eh
Kinetic Energy	812.45480174	Eh
Virial Ratio	2.00487045
Dispersion correction	-0.021802400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19256	16.09597	-1.09658
y	10.93594	-10.92406	0.01188
z	-3.52663	4.14848	0.62185
μ [Debye]			3.20442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41182551	Eh
Final Single Point Energy	-816.43362791
CPCM Dielectric	-0.02037747	Eh
Nuclear Repulsion	1461.1658394	Eh
Dispersion correction	-0.021802400	Eh

Report data

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