Hydroprene_CONF153_gas

Title:	Hydroprene_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351101
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_CONF153_gas
O	3.803747	-0.723581	0.728762
O	3.321836	-1.791415	-1.172946
C	-4.198487	-0.359761	-0.139739
C	-3.466261	0.856075	-0.714733
C	-2.994623	1.894084	0.301515
C	-2.015179	2.900278	-0.303650
C	-0.583005	2.378924	-0.467071
C	-3.289239	-1.237091	0.738568
C	-5.459076	0.026696	0.625578
C	0.207645	3.265711	-1.422860
C	0.135170	2.284930	0.875390
C	-2.027730	-1.625017	0.044762
C	-0.803148	-1.317650	0.478909
C	0.449256	-1.602338	-0.216505
C	0.369425	-2.315039	-1.529977
C	1.582996	-1.175184	0.372976
C	2.956606	-1.289200	-0.139888
C	5.188378	-0.724320	0.390018
C	5.930919	-0.002374	1.490146
H	-4.505716	-0.973307	-0.995508
H	-4.126268	1.350378	-1.435097
H	-2.609625	0.502419	-1.295965
H	-2.530302	1.404980	1.163336
H	-3.860009	2.429649	0.700288
H	-2.400363	3.217996	-1.278946
H	-1.985251	3.806250	0.311208
H	-0.622035	1.371595	-0.897363
H	-3.848293	-2.138066	1.014536
H	-3.057900	-0.724128	1.676444
H	-5.225584	0.599127	1.525016
H	-6.123896	0.635696	0.011089
H	-6.018130	-0.856380	0.939177
H	0.265711	4.290975	-1.049197
H	-0.254716	3.301695	-2.410538
H	1.229077	2.903821	-1.549260
H	-0.404678	1.663464	1.591185
H	1.131673	1.856278	0.760035
H	0.249946	3.274882	1.323969
H	-2.148096	-2.161237	-0.892899
H	-0.711551	-0.779766	1.418398
H	-0.225177	-1.732818	-2.236785
H	-0.135842	-3.274673	-1.405498
H	1.343067	-2.493485	-1.968459
H	1.497789	-0.672595	1.329241
H	5.339765	-0.229810	-0.572698
H	5.547327	-1.751132	0.283617
H	5.804049	-0.498451	2.452016
H	6.996461	0.016196	1.261966
H	5.593051	1.028846	1.590238

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	1.338703
O1	C18	1.425465
O2	C17	1.205331
C3	C9	1.524514
C3	H20	1.096891
C3	C8	1.538786
C3	C4	1.531349
C4	H21	1.094929
C4	C5	1.527306
C4	H22	1.093951
C5	C6	1.529039
C5	H23	1.094327
C5	H24	1.093043
C6	H26	1.095322
C6	H25	1.095680
C6	C7	1.532853
C7	H27	1.096078
C7	C10	1.524812
C7	C11	1.525389
C8	H29	1.093737
C8	H28	1.095653
C8	C12	1.491059
C9	H30	1.091414
C9	H32	1.091196
C9	H31	1.091084
C10	H33	1.092777
C10	H34	1.091137
C10	H35	1.090993
C11	H36	1.090880
C11	H37	1.090902
C11	H38	1.092887
C12	H39	1.086843
C12	C13	1.335125
C13	H40	1.086439
C13	C14	1.460535
C14	C15	1.496504
C14	C16	1.347336
C15	H41	1.091838
C15	H42	1.091644
C15	H43	1.082630
C16	C17	1.470658
C16	H44	1.083651
C18	H46	1.092936
C18	H45	1.092831
C18	C19	1.510912
C19	H47	1.089671
C19	H49	1.089765
C19	H48	1.089858

Total SCF energy

	Value	Units
Total Energy	-816.41168992	Eh
Nuclear Repulsion	1489.65042377	Eh
Electronic Energy	-2306.06211369	Eh
One Electron Energy	-4064.33472641	Eh
Two Electron Energy	1758.27261271	Eh
Potential Energy	-1628.89066587	Eh
Kinetic Energy	812.47897595	Eh
Virial Ratio	2.00484039
Dispersion correction	-0.023302516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90352	14.35499	-0.54853
y	14.51007	-14.26353	0.24655
z	1.39181	-0.98787	0.40394
μ [Debye]			1.84142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41168992	Eh
Final Single Point Energy	-816.43499244
Nuclear Repulsion	1489.65042377	Eh
Dispersion correction	-0.023302516	Eh

Report data

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