Hydroprene_CONF44_gas

Title:	Hydroprene_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351006
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_CONF44_gas
O	3.717707	-0.822597	1.047793
O	3.362143	-1.766661	-0.949866
C	-4.182110	-0.312845	-0.285318
C	-3.384254	0.914965	-0.733933
C	-2.922569	1.859293	0.374211
C	-1.901728	2.881644	-0.127663
C	-0.477194	2.336635	-0.282442
C	-3.348508	-1.280446	0.573102
C	-5.469646	0.061026	0.440395
C	0.357617	3.249016	-1.173844
C	0.202970	2.158322	1.070786
C	-2.053076	-1.642948	-0.070216
C	-0.855578	-1.389734	0.463101
C	0.437126	-1.634244	-0.170017
C	0.440033	-2.246816	-1.535448
C	1.530155	-1.257656	0.522017
C	2.932856	-1.332660	0.089499
C	5.122442	-0.776154	0.808210
C	5.524814	0.428822	-0.017097
H	-4.460748	-0.853723	-1.198027
H	-3.994371	1.484799	-1.442528
H	-2.514908	0.574793	-1.304299
H	-2.495927	1.294842	1.208521
H	-3.787432	2.384846	0.786923
H	-2.247995	3.274588	-1.090032
H	-1.871632	3.742760	0.548289
H	-0.528123	1.352892	-0.763275
H	-3.942503	-2.185460	0.741742
H	-3.165043	-0.849070	1.561116
H	-5.267132	0.566030	1.386429
H	-6.085119	0.728859	-0.164264
H	-6.067708	-0.823373	0.665778
H	-0.077216	3.341280	-2.170157
H	1.374019	2.870074	-1.290678
H	0.427988	4.253910	-0.750931
H	0.329012	3.121736	1.570894
H	-0.370478	1.515800	1.740411
H	1.191646	1.710820	0.960152
H	-2.120594	-2.103145	-1.052407
H	-0.820680	-0.926727	1.445439
H	-0.086317	-3.202853	-1.518732
H	1.439448	-2.411152	-1.917846
H	-0.094891	-1.602240	-2.235972
H	1.382477	-0.825869	1.504742
H	5.460253	-1.699024	0.333519
H	5.570873	-0.724345	1.800319
H	6.612049	0.476341	-0.087157
H	5.128768	0.372649	-1.029408
H	5.180724	1.355518	0.442082

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	1.339583
O1	C18	1.425776
O2	C17	1.205373
C3	C8	1.538840
C3	C9	1.524529
C3	H20	1.096917
C3	C4	1.531453
C4	H22	1.093982
C4	H21	1.095016
C4	C5	1.527381
C5	H23	1.093939
C5	H24	1.092943
C5	C6	1.529443
C6	H26	1.095143
C6	H25	1.095655
C6	C7	1.533065
C7	H27	1.096150
C7	C10	1.524449
C7	C11	1.525006
C8	H28	1.095591
C8	H29	1.093580
C8	C12	1.491110
C9	H30	1.091339
C9	H32	1.091163
C9	H31	1.091064
C10	H35	1.092529
C10	H33	1.090978
C10	H34	1.091018
C11	H37	1.090905
C11	H38	1.090861
C11	H36	1.092777
C12	H39	1.086756
C12	C13	1.335120
C13	H40	1.086546
C13	C14	1.460037
C14	C15	1.496548
C14	C16	1.347383
C15	H42	1.082619
C15	H41	1.091481
C15	H43	1.091950
C16	C17	1.469785
C16	H44	1.083512
C18	H46	1.089979
C18	H45	1.091392
C18	C19	1.514926
C19	H47	1.090526
C19	H49	1.089958
C19	H48	1.088477

Total SCF energy

	Value	Units
Total Energy	-816.41099331	Eh
Nuclear Repulsion	1501.74903046	Eh
Electronic Energy	-2318.16002377	Eh
One Electron Energy	-4088.56117558	Eh
Two Electron Energy	1770.40115181	Eh
Potential Energy	-1628.89689616	Eh
Kinetic Energy	812.48590285	Eh
Virial Ratio	2.00483096
Dispersion correction	-0.023881162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87652	14.29751	-0.57901
y	15.26607	-15.01781	0.24826
z	-1.19196	1.48520	0.29323
μ [Debye]			1.76628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41099331	Eh
Final Single Point Energy	-816.43487447
Nuclear Repulsion	1501.74903046	Eh
Dispersion correction	-0.023881162	Eh

Report data

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