Hydroprene_CONF600_gas

Title:	Hydroprene_CONF600_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350968
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_CONF600_gas
O	5.239419	-2.331483	0.524371
O	3.861355	-4.091712	0.431404
C	-2.021332	0.705299	-1.097761
C	-2.510471	2.144674	-1.289957
C	-3.512865	2.658621	-0.261593
C	-3.921313	4.101384	-0.539476
C	-4.851893	4.723646	0.502730
C	-1.252496	0.544817	0.225485
C	-3.153681	-0.309198	-1.224912
C	-5.041128	6.210943	0.222180
C	-6.203516	4.019463	0.565793
C	-0.478305	-0.729400	0.303781
C	0.855466	-0.787421	0.340256
C	1.662689	-2.004653	0.384409
C	0.944944	-3.317981	0.383892
C	3.000386	-1.845638	0.420447
C	4.027404	-2.897795	0.455917
C	6.377925	-3.188810	0.554379
C	6.789535	-3.645995	-0.829927
H	-1.308551	0.509337	-1.906500
H	-2.955581	2.226625	-2.287409
H	-1.640020	2.809775	-1.298871
H	-3.085375	2.600114	0.744857
H	-4.397254	2.016096	-0.255134
H	-3.015019	4.713043	-0.608563
H	-4.397311	4.162553	-1.525677
H	-4.370314	4.624236	1.483233
H	-1.960696	0.588066	1.060420
H	-0.570882	1.390955	0.351675
H	-3.861636	-0.233931	-0.397466
H	-3.711970	-0.158296	-2.150214
H	-2.780852	-1.333860	-1.240892
H	-4.087426	6.741043	0.212540
H	-5.673539	6.682843	0.975645
H	-5.515019	6.368721	-0.749435
H	-6.857200	4.488559	1.302639
H	-6.711428	4.067275	-0.400602
H	-6.111994	2.968200	0.839471
H	-1.055426	-1.648775	0.315693
H	1.409866	0.147107	0.334586
H	0.278548	-3.380549	1.246287
H	1.620820	-4.163319	0.411124
H	0.320481	-3.404050	-0.507450
H	3.390648	-0.834587	0.423768
H	6.193584	-4.045860	1.204517
H	7.166012	-2.586556	1.006196
H	6.967072	-2.797035	-1.489965
H	7.716362	-4.217029	-0.764708
H	6.034712	-4.287504	-1.281244

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	1.339543
O1	C18	1.425520
O2	C17	1.205658
C3	C4	1.532317
C3	C9	1.525643
C3	C8	1.538780
C3	H20	1.095681
C4	H22	1.095502
C4	H21	1.095331
C4	C5	1.525276
C5	H23	1.095040
C5	H24	1.093172
C5	C6	1.524996
C6	H26	1.096772
C6	H25	1.095568
C6	C7	1.529504
C7	C11	1.525364
C7	C10	1.525310
C7	H27	1.096899
C8	C12	1.493027
C8	H29	1.093833
C8	H28	1.095689
C9	H30	1.091573
C9	H32	1.090499
C9	H31	1.091165
C10	H33	1.091167
C10	H34	1.091028
C10	H35	1.092475
C11	H36	1.091007
C11	H37	1.092785
C11	H38	1.090151
C12	C13	1.335531
C12	H39	1.085569
C13	C14	1.461237
C13	H40	1.086616
C14	C16	1.347597
C14	C15	1.496659
C15	H42	1.082657
C15	H43	1.091720
C15	H41	1.091661
C16	H44	1.083762
C16	C17	1.470734
C18	H46	1.089922
C18	H45	1.091419
C18	C19	1.514841
C19	H47	1.089909
C19	H48	1.090569
C19	H49	1.088567

Total SCF energy

	Value	Units
Total Energy	-816.41243944	Eh
Nuclear Repulsion	1349.57281197	Eh
Electronic Energy	-2165.98525141	Eh
One Electron Energy	-3784.09677691	Eh
Two Electron Energy	1618.11152550	Eh
Potential Energy	-1628.88339994	Eh
Kinetic Energy	812.47096049	Eh
Virial Ratio	2.00485122
Dispersion correction	-0.018630028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.88155	30.57528	-0.30626
y	22.63515	-21.92791	0.70724
z	-4.59721	4.50292	-0.09429
μ [Debye]			1.97358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41243944	Eh
Final Single Point Energy	-816.43106947
Nuclear Repulsion	1349.57281197	Eh
Dispersion correction	-0.018630028	Eh

Report data

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