Hydroprene_CONF1182_gas

Title:	Hydroprene_CONF1182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351120
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_CONF1182_gas
O	4.647396	-2.254852	0.092821
O	3.657262	-4.224567	0.442549
C	-2.024442	0.554273	-0.237112
C	-3.187278	1.514469	0.026097
C	-2.936721	2.959304	-0.389806
C	-4.094181	3.877440	-0.013441
C	-3.961768	5.318683	-0.508660
C	-2.370952	-0.827419	0.318129
C	-1.686199	0.477207	-1.723975
C	-5.244609	6.096159	-0.234129
C	-2.765313	6.033658	0.111429
C	-1.273670	-1.841219	0.399077
C	0.037290	-1.612204	0.289824
C	1.083360	-2.628227	0.389740
C	0.661981	-4.040741	0.649698
C	2.355657	-2.211398	0.235830
C	3.574482	-3.033419	0.276538
C	5.923193	-2.890707	0.100706
C	6.972643	-1.826087	-0.117575
H	-1.152726	0.940320	0.305561
H	-3.424389	1.495521	1.095607
H	-4.081998	1.139905	-0.485837
H	-2.775710	3.018687	-1.470495
H	-2.009863	3.308104	0.076214
H	-5.020612	3.452681	-0.415708
H	-4.217584	3.883321	1.076264
H	-3.813068	5.286432	-1.594958
H	-3.189009	-1.252487	-0.275910
H	-2.790075	-0.720146	1.327027
H	-0.924109	-0.273170	-1.931434
H	-2.573429	0.210147	-2.303613
H	-1.317371	1.428134	-2.107597
H	-5.182844	7.116656	-0.615082
H	-5.442920	6.157831	0.838485
H	-6.108738	5.621213	-0.701475
H	-2.849801	6.060239	1.200661
H	-1.819497	5.550495	-0.134250
H	-2.700078	7.065729	-0.236419
H	-1.613477	-2.854394	0.590084
H	0.385737	-0.601522	0.102856
H	-0.006627	-4.385068	-0.141604
H	0.102898	-4.098140	1.585581
H	1.500377	-4.722875	0.708963
H	2.526435	-1.156230	0.056232
H	5.968027	-3.649988	-0.684057
H	6.080043	-3.403747	1.052864
H	6.949226	-1.073291	0.669931
H	7.962153	-2.282992	-0.113526
H	6.840849	-1.323687	-1.075520

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	1.425494
O1	C17	1.338306
O2	C17	1.205506
C3	C9	1.526797
C3	C8	1.528867
C3	C4	1.530831
C3	H20	1.097003
C4	H21	1.095642
C4	C5	1.524238
C4	H22	1.096767
C5	C6	1.524578
C5	H23	1.094230
C5	H24	1.094487
C6	H26	1.096686
C6	C7	1.529692
C6	H25	1.095679
C7	C10	1.524965
C7	H27	1.096903
C7	C11	1.525518
C8	H29	1.097746
C8	H28	1.096714
C8	C12	1.496119
C9	H32	1.089707
C9	H30	1.089443
C9	H31	1.092922
C10	H34	1.092534
C10	H33	1.091034
C10	H35	1.091194
C11	H36	1.092827
C11	H37	1.090125
C11	H38	1.091066
C12	C13	1.335290
C12	H39	1.085576
C13	H40	1.085288
C13	C14	1.461694
C14	C15	1.496775
C14	C16	1.347655
C15	H43	1.082463
C15	H42	1.091671
C15	H41	1.091676
C16	H44	1.083882
C16	C17	1.470684
C18	H45	1.092873
C18	H46	1.092894
C18	C19	1.510764
C19	H49	1.089694
C19	H47	1.089686
C19	H48	1.089912

Total SCF energy

	Value	Units
Total Energy	-816.41282090	Eh
Nuclear Repulsion	1354.56135182	Eh
Electronic Energy	-2170.97417272	Eh
One Electron Energy	-3794.08238494	Eh
Two Electron Energy	1623.10821222	Eh
Potential Energy	-1628.88362328	Eh
Kinetic Energy	812.47080239	Eh
Virial Ratio	2.00485189
Dispersion correction	-0.018277735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11546	22.68084	-0.43462
y	28.24318	-27.51401	0.72917
z	-3.34936	3.24810	-0.10126
μ [Debye]			2.17297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4128209	Eh
Final Single Point Energy	-816.43109863
Nuclear Repulsion	1354.56135182	Eh
Dispersion correction	-0.018277735	Eh

Report data

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