Hydroprene_CONF261_gas

Title:	Hydroprene_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351062
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_CONF261_gas
O	4.256582	-3.358487	1.633701
O	4.347257	-2.853606	-0.544024
C	-2.749036	0.323086	-0.088482
C	-3.936699	1.085095	0.505828
C	-3.936554	2.603561	0.337689
C	-3.881556	3.068126	-1.113193
C	-3.971818	4.583815	-1.308163
C	-1.416920	0.799548	0.508586
C	-2.938691	-1.175384	0.119141
C	-3.726500	4.943907	-2.769904
C	-5.309875	5.150527	-0.843589
C	-0.229623	0.132067	-0.098462
C	0.645167	-0.619982	0.573968
C	1.815589	-1.283970	0.004605
C	2.071989	-1.102544	-1.458593
C	2.575533	-2.010824	0.847004
C	3.800477	-2.759249	0.526317
C	5.460323	-4.116393	1.537270
C	6.697038	-3.244532	1.615544
H	-2.719984	0.509891	-1.168663
H	-4.001806	0.847975	1.573680
H	-4.853583	0.686953	0.058293
H	-3.106103	3.050912	0.893407
H	-4.843002	2.985525	0.814239
H	-2.949590	2.718555	-1.569804
H	-4.688795	2.587875	-1.680412
H	-3.179330	5.047962	-0.708429
H	-1.426272	0.639785	1.591795
H	-1.320209	1.879702	0.354837
H	-3.884000	-1.512873	-0.308132
H	-2.140196	-1.757141	-0.341165
H	-2.951514	-1.424260	1.183080
H	-2.753049	4.590182	-3.113287
H	-3.759400	6.023027	-2.926695
H	-4.485963	4.495854	-3.414912
H	-6.137712	4.686784	-1.385718
H	-5.482652	4.992726	0.220958
H	-5.364141	6.225494	-1.021984
H	-0.099772	0.282258	-1.166778
H	0.489614	-0.760996	1.639956
H	1.219625	-1.466482	-2.035454
H	2.960042	-1.621880	-1.795492
H	2.182202	-0.041656	-1.690833
H	2.273308	-2.060969	1.886576
H	5.465305	-4.711458	0.622271
H	5.424121	-4.801664	2.384193
H	6.778252	-2.583787	0.754310
H	6.697723	-2.639513	2.522069
H	7.586408	-3.875440	1.636070

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	1.425732
O1	C17	1.339185
O2	C17	1.205612
C3	C9	1.524627
C3	H20	1.096600
C3	C4	1.531145
C3	C8	1.535591
C4	C5	1.527747
C4	H21	1.095798
C4	H22	1.095208
C5	H23	1.094803
C5	H24	1.092998
C5	C6	1.524436
C6	C7	1.530841
C6	H25	1.095105
C6	H26	1.097275
C7	C11	1.525578
C7	H27	1.096882
C7	C10	1.525298
C8	H29	1.095319
C8	H28	1.094967
C8	C12	1.491212
C9	H31	1.089916
C9	H32	1.092735
C9	H30	1.090903
C10	H34	1.090947
C10	H33	1.091165
C10	H35	1.092507
C11	H38	1.091020
C11	H37	1.089960
C11	H36	1.092829
C12	H39	1.086608
C12	C13	1.335289
C13	C14	1.461144
C13	H40	1.086468
C14	C15	1.496531
C14	C16	1.347393
C15	H42	1.082520
C15	H41	1.091670
C15	H43	1.091589
C16	C17	1.470873
C16	H44	1.083773
C18	C19	1.515167
C18	H45	1.091490
C18	H46	1.090039
C19	H48	1.089879
C19	H49	1.090617
C19	H47	1.088533

Total SCF energy

	Value	Units
Total Energy	-816.41312081	Eh
Nuclear Repulsion	1370.33873519	Eh
Electronic Energy	-2186.75185600	Eh
One Electron Energy	-3825.63714559	Eh
Two Electron Energy	1638.88528959	Eh
Potential Energy	-1628.88762170	Eh
Kinetic Energy	812.47450089	Eh
Virial Ratio	2.00484768
Dispersion correction	-0.019240869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.13294	26.55279	-0.58015
y	21.43950	-21.07575	0.36375
z	-5.57386	5.96683	0.39298
μ [Debye]			2.00676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41312081	Eh
Final Single Point Energy	-816.43236168
Nuclear Repulsion	1370.33873519	Eh
Dispersion correction	-0.019240869	Eh

Report data

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