Hydroprene_CONF694_gas

Title:	Hydroprene_CONF694_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350958
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_CONF694_gas
O	4.393518	-3.242285	-0.163092
O	4.383948	-1.610030	1.360879
C	-2.899373	-0.110776	-0.647266
C	-2.982185	1.215505	0.110529
C	-3.333038	2.422311	-0.752798
C	-3.307526	3.727008	0.035426
C	-3.726386	4.966181	-0.758214
C	-2.423371	-1.257342	0.263019
C	-4.233357	-0.489476	-1.283087
C	-3.838247	6.176292	0.163156
C	-2.771546	5.263329	-1.910336
C	-1.049238	-1.061831	0.813563
C	0.023109	-1.735398	0.389163
C	1.392300	-1.551443	0.865176
C	1.624448	-0.526523	1.931256
C	2.343181	-2.321521	0.301369
C	3.785946	-2.315989	0.588332
C	5.805795	-3.375473	-0.024724
C	6.264075	-4.444937	-0.988478
H	-2.155970	0.000247	-1.445785
H	-2.021764	1.416175	0.595491
H	-3.715265	1.118374	0.920881
H	-4.325748	2.297835	-1.195593
H	-2.629953	2.473385	-1.589859
H	-3.970019	3.624185	0.901967
H	-2.303074	3.888645	0.444946
H	-4.719642	4.772230	-1.181475
H	-2.455944	-2.192405	-0.302807
H	-3.137586	-1.368928	1.087087
H	-4.562768	0.248019	-2.014211
H	-4.165992	-1.447619	-1.800678
H	-5.016914	-0.577863	-0.526690
H	-4.542959	5.997372	0.976906
H	-4.177085	7.060813	-0.378337
H	-2.871766	6.416948	0.612111
H	-2.729626	4.449411	-2.634234
H	-3.074457	6.161134	-2.451150
H	-1.756700	5.430287	-1.541015
H	-0.935706	-0.311827	1.589360
H	-0.113767	-2.487199	-0.383549
H	2.665407	-0.450025	2.218800
H	1.037369	-0.771243	2.818524
H	1.288477	0.453988	1.588398
H	2.036673	-3.032312	-0.457263
H	6.057459	-3.642535	1.004810
H	6.295635	-2.422163	-0.238210
H	7.342513	-4.577014	-0.903344
H	5.792452	-5.404085	-0.775979
H	6.041038	-4.175556	-2.020509

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	1.425276
O1	C17	1.338584
O2	C17	1.205327
C3	C9	1.525515
C3	C4	1.529749
C3	C8	1.539419
C3	H20	1.096634
C4	H22	1.097047
C4	C5	1.524733
C4	H21	1.094470
C5	H24	1.094353
C5	H23	1.094091
C5	C6	1.524527
C6	H26	1.096703
C6	H25	1.095611
C6	C7	1.529986
C7	H27	1.096961
C7	C11	1.525582
C7	C10	1.525059
C8	H28	1.093418
C8	H29	1.096195
C8	C12	1.493173
C9	H32	1.092662
C9	H31	1.091090
C9	H30	1.089474
C10	H34	1.091056
C10	H35	1.092502
C10	H33	1.091247
C11	H37	1.091004
C11	H36	1.090068
C11	H38	1.092788
C12	C13	1.335566
C12	H39	1.085015
C13	C14	1.461202
C13	H40	1.086749
C14	C15	1.496957
C14	C16	1.347247
C15	H43	1.091710
C15	H41	1.082649
C15	H42	1.091693
C16	C17	1.471037
C16	H44	1.083833
C18	H46	1.092849
C18	H45	1.092976
C18	C19	1.510826
C19	H49	1.089679
C19	H47	1.089826
C19	H48	1.089747

Total SCF energy

	Value	Units
Total Energy	-816.41399789	Eh
Nuclear Repulsion	1358.94203639	Eh
Electronic Energy	-2175.35603428	Eh
One Electron Energy	-3802.82947580	Eh
Two Electron Energy	1627.47344152	Eh
Potential Energy	-1628.88634028	Eh
Kinetic Energy	812.47234239	Eh
Virial Ratio	2.00485143
Dispersion correction	-0.018174686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.18365	24.51745	-0.66620
y	21.40393	-21.57399	-0.17006
z	-6.74946	6.31011	-0.43935
μ [Debye]			2.07398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41399789	Eh
Final Single Point Energy	-816.43217258
Nuclear Repulsion	1358.94203639	Eh
Dispersion correction	-0.018174686	Eh

Report data

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