Hydroprene_CONF336_gas

Title:	Hydroprene_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351034
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_CONF336_gas
O	4.001874	-0.707948	0.560475
O	3.454073	-2.295271	-0.916747
C	-4.027664	-0.420415	-0.127889
C	-3.303520	0.612011	-0.997117
C	-2.655533	1.771301	-0.247445
C	-1.842554	2.661950	-1.181155
C	-1.077142	3.806681	-0.509392
C	-3.093823	-1.090851	0.894534
C	-5.245384	0.163429	0.579362
C	-2.006368	4.797985	0.183659
C	-0.003951	3.299597	0.450700
C	-1.858378	-1.651035	0.275559
C	-0.620952	-1.245166	0.571192
C	0.610968	-1.733275	-0.042434
C	0.489663	-2.798473	-1.086283
C	1.763653	-1.173263	0.373964
C	3.124563	-1.483889	-0.088233
C	5.386674	-0.875278	0.264780
C	5.996250	-2.052784	0.997912
H	-4.383648	-1.206061	-0.805334
H	-4.013390	1.009055	-1.730522
H	-2.530829	0.101761	-1.580953
H	-2.001059	1.380629	0.535883
H	-3.422228	2.362181	0.261371
H	-1.124883	2.036112	-1.722457
H	-2.508229	3.080755	-1.943891
H	-0.564317	4.346663	-1.313286
H	-3.649534	-1.895831	1.388015
H	-2.826483	-0.380493	1.681595
H	-5.796284	-0.607231	1.121069
H	-4.961109	0.928782	1.303288
H	-5.934230	0.621734	-0.131776
H	-2.781190	5.160792	-0.494245
H	-1.454584	5.666573	0.546373
H	-2.504822	4.350864	1.045785
H	-0.438787	2.807072	1.322651
H	0.661261	2.583461	-0.035473
H	0.610710	4.121315	0.821323
H	-2.009566	-2.416480	-0.480763
H	-0.500225	-0.472733	1.326048
H	-0.021761	-3.670544	-0.674840
H	1.448982	-3.114298	-1.475985
H	-0.117867	-2.437339	-1.918567
H	1.708620	-0.404384	1.136013
H	5.851696	0.055925	0.588191
H	5.537965	-0.971173	-0.812009
H	5.583783	-2.998813	0.652574
H	7.072258	-2.073979	0.821173
H	5.837681	-1.973689	2.073305

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	1.425870
O1	C17	1.338873
O2	C17	1.205551
C3	C4	1.531615
C3	H20	1.096766
C3	C9	1.524441
C3	C8	1.538471
C4	H22	1.094656
C4	C5	1.525073
C4	H21	1.095191
C5	H24	1.093551
C5	H23	1.092961
C5	C6	1.525125
C6	C7	1.532165
C6	H26	1.095576
C6	H25	1.095323
C7	H27	1.095817
C7	C11	1.526647
C7	C10	1.525275
C8	C12	1.491060
C8	H28	1.095596
C8	H29	1.093409
C9	H31	1.091167
C9	H30	1.091263
C9	H32	1.090995
C10	H34	1.091088
C10	H35	1.091620
C10	H33	1.091573
C11	H37	1.091660
C11	H38	1.091050
C11	H36	1.091770
C12	H39	1.086640
C12	C13	1.335422
C13	C14	1.460279
C13	H40	1.086754
C14	C16	1.347473
C14	C15	1.496323
C15	H42	1.082546
C15	H43	1.091882
C15	H41	1.091489
C16	H44	1.083938
C16	C17	1.470439
C18	H46	1.091586
C18	H45	1.089945
C18	C19	1.515119
C19	H49	1.089895
C19	H48	1.090632
C19	H47	1.088282

Total SCF energy

	Value	Units
Total Energy	-816.41157378	Eh
Nuclear Repulsion	1450.11098417	Eh
Electronic Energy	-2266.52255796	Eh
One Electron Energy	-3985.30105837	Eh
Two Electron Energy	1718.77850041	Eh
Potential Energy	-1628.89671074	Eh
Kinetic Energy	812.48513696	Eh
Virial Ratio	2.00483263
Dispersion correction	-0.021222587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87441	17.36162	-0.51279
y	15.04635	-14.71336	0.33299
z	1.45274	-1.16431	0.28843
μ [Debye]			1.71834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41157378	Eh
Final Single Point Energy	-816.43279637
Nuclear Repulsion	1450.11098417	Eh
Dispersion correction	-0.021222587	Eh

Report data

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