Hydroprene_CONF588_gas

Title:	Hydroprene_CONF588_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350971
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_CONF588_gas
O	5.090849	-2.595791	-0.260171
O	3.822156	-3.981052	0.954908
C	-2.321874	0.351785	-0.884078
C	-2.916861	1.634881	-1.473923
C	-3.623021	2.563573	-0.491079
C	-4.184849	3.800880	-1.182843
C	-4.979925	4.745885	-0.280859
C	-1.218312	0.662612	0.142307
C	-3.395906	-0.567205	-0.309345
C	-4.126212	5.335240	0.837889
C	-5.609735	5.861851	-1.108926
C	-0.427574	-0.538918	0.541778
C	0.852904	-0.730172	0.214067
C	1.660951	-1.898135	0.557726
C	1.004319	-2.991062	1.342066
C	2.939953	-1.900290	0.133801
C	3.949951	-2.948269	0.346450
C	6.200246	-3.486709	-0.171903
C	6.959882	-3.335166	1.129748
H	-1.842357	-0.178755	-1.714228
H	-3.621065	1.354632	-2.264670
H	-2.117767	2.193261	-1.973736
H	-2.926663	2.865823	0.295669
H	-4.439165	2.033265	0.010235
H	-3.364811	4.360036	-1.649618
H	-4.831250	3.477803	-2.006521
H	-5.790987	4.167508	0.178361
H	-1.671637	1.105501	1.035782
H	-0.545787	1.418918	-0.272914
H	-3.858604	-0.143348	0.583947
H	-4.188876	-0.743766	-1.037685
H	-2.991261	-1.542024	-0.035547
H	-3.723039	4.569688	1.501013
H	-4.707632	6.021985	1.454873
H	-3.282698	5.896450	0.428532
H	-4.842136	6.469072	-1.594426
H	-6.257498	5.464174	-1.891850
H	-6.211834	6.528413	-0.489673
H	-0.950419	-1.293277	1.121243
H	1.356678	0.041614	-0.361623
H	0.646491	-2.603957	2.297976
H	1.668723	-3.823166	1.537319
H	0.130893	-3.363996	0.803811
H	3.288820	-1.044227	-0.431876
H	6.835714	-3.219842	-1.016303
H	5.873474	-4.519016	-0.309738
H	7.276533	-2.303843	1.284806
H	6.361270	-3.648797	1.982911
H	7.855322	-3.957211	1.103331

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	1.339357
O1	C18	1.425583
O2	C17	1.205485
C3	H20	1.095700
C3	C4	1.532404
C3	C9	1.525911
C3	C8	1.538808
C4	C5	1.525488
C4	H22	1.095515
C4	H21	1.095319
C5	C6	1.524833
C5	H24	1.094821
C5	H23	1.093271
C6	C7	1.529299
C6	H25	1.096812
C6	H26	1.095746
C7	C10	1.525701
C7	H27	1.096916
C7	C11	1.525692
C8	H29	1.093937
C8	C12	1.492822
C8	H28	1.095423
C9	H32	1.090401
C9	H30	1.091657
C9	H31	1.091079
C10	H35	1.092724
C10	H33	1.090115
C10	H34	1.091026
C11	H36	1.092536
C11	H38	1.091010
C11	H37	1.091198
C12	C13	1.335514
C12	H39	1.085451
C13	C14	1.461225
C13	H40	1.086674
C14	C16	1.347428
C14	C15	1.496945
C15	H42	1.082568
C15	H41	1.091630
C15	H43	1.091637
C16	H44	1.083763
C16	C17	1.470910
C18	H46	1.091529
C18	H45	1.089977
C18	C19	1.514697
C19	H49	1.090619
C19	H48	1.088388
C19	H47	1.089926

Total SCF energy

	Value	Units
Total Energy	-816.41248587	Eh
Nuclear Repulsion	1351.13595199	Eh
Electronic Energy	-2167.54843786	Eh
One Electron Energy	-3787.23245861	Eh
Two Electron Energy	1619.68402074	Eh
Potential Energy	-1628.88380051	Eh
Kinetic Energy	812.47131464	Eh
Virial Ratio	2.00485084
Dispersion correction	-0.018668499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.88893	28.52288	-0.36605
y	23.97105	-23.34532	0.62573
z	-1.52015	1.25840	-0.26175
μ [Debye]			1.95908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41248587	Eh
Final Single Point Energy	-816.43115437
Nuclear Repulsion	1351.13595199	Eh
Dispersion correction	-0.018668499	Eh

Report data

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