Hydroprene_CONF42_gas

Title:	Hydroprene_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351008
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_CONF42_gas
O	3.833747	-1.246150	1.333067
O	3.472185	-1.506964	-0.859173
C	-4.164034	-0.110923	0.058659
C	-3.910640	1.244071	0.725839
C	-2.502547	1.825740	0.636898
C	-2.020847	2.089043	-0.784788
C	-0.758974	2.950083	-0.874349
C	-3.266692	-1.235056	0.612635
C	-5.635152	-0.483622	0.225077
C	0.431117	2.309308	-0.168623
C	-0.416385	3.240621	-2.331609
C	-1.937647	-1.350285	-0.055121
C	-0.755050	-1.360573	0.563930
C	0.544110	-1.458249	-0.095078
C	0.556391	-1.617061	-1.583392
C	1.636652	-1.370668	0.688511
C	3.043378	-1.387999	0.261476
C	5.242743	-1.198543	1.119994
C	5.711563	0.172061	0.676156
H	-3.967472	-0.016476	-1.016038
H	-4.187301	1.156529	1.782814
H	-4.612072	1.968076	0.296950
H	-1.796384	1.176501	1.157928
H	-2.499567	2.771830	1.188930
H	-1.833931	1.139729	-1.299626
H	-2.822105	2.583608	-1.346361
H	-0.973445	3.905999	-0.380445
H	-3.786341	-2.189441	0.465797
H	-3.145963	-1.122741	1.694791
H	-5.887120	-0.626694	1.278441
H	-6.289741	0.297376	-0.164124
H	-5.876615	-1.408723	-0.300364
H	0.671784	1.338482	-0.606769
H	0.247796	2.148919	0.893804
H	1.321101	2.934836	-0.253678
H	-0.187575	2.317474	-2.869896
H	-1.243361	3.728334	-2.850477
H	0.455807	3.890664	-2.415079
H	-1.973995	-1.445970	-1.136883
H	-0.735201	-1.258985	1.645655
H	0.068067	-0.761316	-2.055913
H	-0.010864	-2.504021	-1.871187
H	1.557234	-1.702775	-1.986946
H	1.488625	-1.251370	1.755429
H	5.546372	-1.961508	0.400869
H	5.676902	-1.455161	2.086186
H	5.329664	0.427865	-0.310364
H	5.402202	0.943163	1.381574
H	6.800962	0.185386	0.625252

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	1.425811
O1	C17	1.339071
O2	C17	1.205770
C3	C9	1.526692
C3	H20	1.096600
C3	C8	1.541359
C3	C4	1.531452
C4	H22	1.095507
C4	C5	1.526098
C4	H21	1.096084
C5	H24	1.095370
C5	H23	1.091627
C5	C6	1.523993
C6	H25	1.095989
C6	H26	1.096345
C6	C7	1.530273
C7	H27	1.097139
C7	C11	1.524922
C7	C10	1.524781
C8	H29	1.094647
C8	H28	1.096562
C8	C12	1.491823
C9	H30	1.092489
C9	H32	1.090965
C9	H31	1.090835
C10	H35	1.091142
C10	H34	1.089992
C10	H33	1.091969
C11	H38	1.090982
C11	H36	1.092844
C11	H37	1.091319
C12	H39	1.086594
C12	C13	1.334865
C13	H40	1.086666
C13	C14	1.460017
C14	C15	1.496813
C14	C16	1.347342
C15	H41	1.092720
C15	H43	1.082538
C15	H42	1.091468
C16	H44	1.083724
C16	C17	1.470217
C18	H45	1.091534
C18	H46	1.089896
C18	C19	1.515038
C19	H48	1.089916
C19	H49	1.090669
C19	H47	1.088349

Total SCF energy

	Value	Units
Total Energy	-816.41049213	Eh
Nuclear Repulsion	1487.90401114	Eh
Electronic Energy	-2304.31450327	Eh
One Electron Energy	-4060.91202299	Eh
Two Electron Energy	1756.59751973	Eh
Potential Energy	-1628.89208812	Eh
Kinetic Energy	812.48159600	Eh
Virial Ratio	2.00483567
Dispersion correction	-0.023318411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19010	15.61553	-0.57457
y	14.39730	-14.19278	0.20452
z	-3.88424	4.32283	0.43860
μ [Debye]			1.90945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41049213	Eh
Final Single Point Energy	-816.43381054
Nuclear Repulsion	1487.90401114	Eh
Dispersion correction	-0.023318411	Eh

Report data

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