Hydroprene_CONF443_gas

Title:	Hydroprene_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351003
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_CONF443_gas
O	4.209911	-1.345977	-0.580038
O	3.543195	-2.057071	1.432646
C	-3.713934	-0.243318	-0.548158
C	-2.884554	1.030624	-0.707006
C	-3.668184	2.321695	-0.500696
C	-2.887403	3.575863	-0.886719
C	-1.581186	3.809928	-0.124131
C	-2.901372	-1.483247	-0.967196
C	-4.286479	-0.390766	0.858577
C	-0.886208	5.062158	-0.647963
C	-1.806542	3.913700	1.380297
C	-1.703742	-1.736057	-0.112764
C	-0.441341	-1.598891	-0.527059
C	0.752301	-1.805222	0.290281
C	0.552733	-2.226525	1.712562
C	1.943640	-1.585223	-0.299691
C	3.276673	-1.704914	0.310778
C	5.574557	-1.394781	-0.168872
C	6.155797	-2.791256	-0.254513
H	-4.558113	-0.182301	-1.245500
H	-2.446915	1.041668	-1.712361
H	-2.036012	0.991719	-0.016730
H	-4.002676	2.399641	0.537241
H	-4.582380	2.286310	-1.102603
H	-2.664504	3.533911	-1.958590
H	-3.531990	4.451435	-0.749322
H	-0.914310	2.960470	-0.309765
H	-2.592242	-1.370479	-2.009983
H	-3.559480	-2.358087	-0.930084
H	-5.005562	0.396661	1.083682
H	-4.806191	-1.343462	0.977906
H	-3.504758	-0.341683	1.619803
H	-0.692258	4.993265	-1.719652
H	0.070543	5.225570	-0.149725
H	-1.499801	5.950671	-0.481166
H	-2.507229	4.718455	1.616094
H	-2.209372	2.991770	1.802018
H	-0.873729	4.126777	1.904417
H	-1.898865	-2.036955	0.911849
H	-0.266810	-1.299898	-1.557139
H	-0.004285	-3.164602	1.750327
H	-0.044100	-1.481697	2.242785
H	1.485650	-2.360356	2.244849
H	1.946517	-1.274761	-1.338037
H	5.682642	-0.994725	0.840934
H	6.093342	-0.723919	-0.853536
H	5.680643	-3.468549	0.452597
H	6.051028	-3.202977	-1.258143
H	7.219993	-2.756903	-0.018490

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	1.426078
O1	C17	1.339150
O2	C17	1.205668
C3	C4	1.528408
C3	C8	1.540543
C3	H20	1.096653
C3	C9	1.525927
C4	C5	1.524304
C4	H21	1.096535
C4	H22	1.094540
C5	H23	1.093286
C5	C6	1.526948
C5	H24	1.095125
C6	H25	1.095605
C6	H26	1.095900
C6	C7	1.530532
C7	C11	1.524748
C7	H27	1.095793
C7	C10	1.524951
C8	H28	1.093473
C8	C12	1.492744
C8	H29	1.095367
C9	H32	1.092228
C9	H30	1.089860
C9	H31	1.091774
C10	H35	1.092599
C10	H33	1.091275
C10	H34	1.091017
C11	H37	1.090906
C11	H36	1.092791
C11	H38	1.090983
C12	H39	1.085562
C12	C13	1.335706
C13	C14	1.461300
C13	H40	1.086703
C14	C16	1.347500
C14	C15	1.496732
C15	H42	1.091840
C15	H43	1.082393
C15	H41	1.091643
C16	C17	1.471046
C16	H44	1.083770
C18	H45	1.091529
C18	H46	1.089935
C18	C19	1.515030
C19	H48	1.089846
C19	H49	1.090596
C19	H47	1.088348

Total SCF energy

	Value	Units
Total Energy	-816.41222743	Eh
Nuclear Repulsion	1421.06749360	Eh
Electronic Energy	-2237.47972103	Eh
One Electron Energy	-3927.19176619	Eh
Two Electron Energy	1689.71204516	Eh
Potential Energy	-1628.88778262	Eh
Kinetic Energy	812.47555519	Eh
Virial Ratio	2.00484528
Dispersion correction	-0.020046538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.80740	18.29573	-0.51167
y	16.93431	-16.77203	0.16227
z	0.56152	-1.06700	-0.50547
μ [Debye]			1.87413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41222743	Eh
Final Single Point Energy	-816.43227396
Nuclear Repulsion	1421.0674936	Eh
Dispersion correction	-0.020046538	Eh

Report data

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