Hydroprene_CONF120_gas

Title:	Hydroprene_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351117
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_CONF120_gas
O	3.988795	-0.689225	0.721840
O	3.485445	-2.290645	-0.756191
C	-4.051989	-0.532073	-0.099642
C	-3.359284	0.532108	-0.956654
C	-2.768921	1.714104	-0.196133
C	-2.036496	2.679809	-1.120145
C	-1.431769	3.902939	-0.428138
C	-3.108563	-1.165072	0.936728
C	-5.304759	-0.000496	0.588431
C	-0.355724	3.519709	0.583762
C	-0.866359	4.871150	-1.462118
C	-1.854445	-1.703094	0.335842
C	-0.627902	-1.278515	0.649970
C	0.621110	-1.756816	0.063378
C	0.532210	-2.832498	-0.973008
C	1.759412	-1.181654	0.498040
C	3.132007	-1.479445	0.062702
C	5.379750	-0.836212	0.445012
C	5.998135	-2.000983	1.190938
H	-4.364280	-1.330548	-0.783674
H	-4.076932	0.901672	-1.696881
H	-2.558349	0.057226	-1.532275
H	-2.076458	1.347549	0.565586
H	-3.555485	2.254528	0.340351
H	-1.240039	2.140628	-1.647155
H	-2.730638	3.020637	-1.896407
H	-2.237241	4.417045	0.110642
H	-3.647044	-1.979333	1.434480
H	-2.866821	-0.439783	1.718508
H	-5.833104	-0.795529	1.117228
H	-5.065404	0.772792	1.320081
H	-5.998903	0.432072	-0.133610
H	0.445669	2.951933	0.104383
H	-0.749784	2.909929	1.397207
H	0.094194	4.405269	1.035121
H	-0.056989	4.406548	-2.030020
H	-1.629664	5.186665	-2.175055
H	-0.462975	5.768731	-0.991088
H	-1.981714	-2.475826	-0.417519
H	-0.530569	-0.501395	1.403332
H	-0.065474	-2.487370	-1.819050
H	0.025793	-3.707955	-0.562408
H	1.502472	-3.138557	-1.342856
H	1.681734	-0.408372	1.253416
H	5.825997	0.103587	0.770162
H	5.546213	-0.934486	-0.629351
H	5.603938	-2.954671	0.845114
H	7.076358	-2.006629	1.026608
H	5.825881	-1.919470	2.264109

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	1.425831
O1	C17	1.339028
O2	C17	1.205632
C3	C4	1.531924
C3	H20	1.096808
C3	C9	1.524943
C3	C8	1.537792
C4	H22	1.094691
C4	C5	1.524479
C4	H21	1.095232
C5	C6	1.524084
C5	H24	1.094786
C5	H23	1.092741
C6	C7	1.529907
C6	H26	1.095710
C6	H25	1.096722
C7	H27	1.096984
C7	C11	1.525200
C7	C10	1.526001
C8	C12	1.491088
C8	H28	1.095783
C8	H29	1.093464
C9	H31	1.091136
C9	H30	1.091262
C9	H32	1.091006
C10	H34	1.090325
C10	H35	1.091040
C10	H33	1.092888
C11	H37	1.091084
C11	H38	1.090981
C11	H36	1.092450
C12	H39	1.086676
C12	C13	1.335422
C13	C14	1.460443
C13	H40	1.086712
C14	C16	1.347395
C14	C15	1.496359
C15	H43	1.082529
C15	H41	1.091845
C15	H42	1.091547
C16	H44	1.083786
C16	C17	1.470447
C18	H46	1.091615
C18	H45	1.089991
C18	C19	1.515090
C19	H49	1.089960
C19	H48	1.090688
C19	H47	1.088350

Total SCF energy

	Value	Units
Total Energy	-816.41322092	Eh
Nuclear Repulsion	1439.01535547	Eh
Electronic Energy	-2255.42857639	Eh
One Electron Energy	-3963.09376330	Eh
Two Electron Energy	1707.66518691	Eh
Potential Energy	-1628.89485418	Eh
Kinetic Energy	812.48163326	Eh
Virial Ratio	2.00483899
Dispersion correction	-0.020484317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98866	16.41450	-0.57416
y	15.18459	-14.86854	0.31605
z	-0.88435	1.21627	0.33192
μ [Debye]			1.86735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41322092	Eh
Final Single Point Energy	-816.43370523
Nuclear Repulsion	1439.01535547	Eh
Dispersion correction	-0.020484317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License