Hydroprene_CONF594_gas

Title:	Hydroprene_CONF594_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350970
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_CONF594_gas
O	4.896956	-2.036116	0.997590
O	3.748282	-3.921628	0.636512
C	-2.858383	0.137282	0.091591
C	-3.934554	1.122630	-0.375341
C	-3.525054	2.591629	-0.410804
C	-4.677415	3.485242	-0.859819
C	-4.372660	4.984971	-0.937418
C	-1.637202	0.139687	-0.841872
C	-2.444012	0.368997	1.540604
C	-4.015098	5.575442	0.423258
C	-3.299025	5.307781	-1.972218
C	-0.733405	-1.023253	-0.608292
C	0.543367	-0.934660	-0.227726
C	1.441932	-2.062546	0.008593
C	0.889757	-3.441375	-0.179842
C	2.704629	-1.770294	0.376761
C	3.792170	-2.717175	0.666836
C	6.068352	-2.780250	1.325002
C	6.834754	-3.223157	0.095547
H	-3.309562	-0.860948	0.032655
H	-4.807964	1.014259	0.276633
H	-4.272315	0.825606	-1.374455
H	-2.673706	2.721186	-1.085159
H	-3.181254	2.902753	0.579271
H	-5.024680	3.147457	-1.842493
H	-5.523079	3.336385	-0.179360
H	-5.298654	5.468649	-1.268282
H	-1.079489	1.073716	-0.731047
H	-1.989712	0.107752	-1.879658
H	-1.929882	1.323786	1.664369
H	-3.310794	0.372260	2.203133
H	-1.763598	-0.408475	1.888721
H	-4.776070	5.345970	1.171370
H	-3.926405	6.661440	0.368033
H	-3.061922	5.194333	0.794283
H	-2.324517	4.909276	-1.684586
H	-3.549389	4.894582	-2.950879
H	-3.181981	6.385973	-2.091245
H	-1.181875	-2.001622	-0.757966
H	0.969692	0.053460	-0.078569
H	1.622431	-4.214689	0.012822
H	0.520512	-3.561347	-1.200176
H	0.039117	-3.598190	0.486000
H	2.975822	-0.725697	0.475800
H	5.813281	-3.638085	1.949915
H	6.671448	-2.096675	1.922613
H	6.270845	-3.945627	-0.491507
H	7.086002	-2.374794	-0.540960
H	7.768172	-3.697783	0.400517

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	1.339325
O1	C18	1.425869
O2	C17	1.205634
C3	H20	1.097041
C3	C9	1.524806
C3	C4	1.532018
C3	C8	1.537089
C4	C5	1.525420
C4	H22	1.095689
C4	H21	1.095290
C5	H23	1.093770
C5	H24	1.093273
C5	C6	1.525809
C6	H26	1.095596
C6	C7	1.532346
C6	H25	1.095600
C7	C10	1.525761
C7	C11	1.525683
C7	H27	1.095847
C8	H28	1.093497
C8	C12	1.491254
C8	H29	1.096487
C9	H30	1.091453
C9	H31	1.090993
C9	H32	1.090235
C10	H34	1.091012
C10	H35	1.091535
C10	H33	1.091516
C11	H38	1.091038
C11	H36	1.091423
C11	H37	1.091418
C12	C13	1.335225
C12	H39	1.086616
C13	H40	1.086454
C13	C14	1.461298
C14	C16	1.347354
C14	C15	1.497189
C15	H42	1.091704
C15	H41	1.082564
C15	H43	1.091570
C16	H44	1.083761
C16	C17	1.470875
C18	H46	1.090018
C18	H45	1.091539
C18	C19	1.514958
C19	H49	1.090663
C19	H47	1.088388
C19	H48	1.089948

Total SCF energy

	Value	Units
Total Energy	-816.41193686	Eh
Nuclear Repulsion	1366.29852601	Eh
Electronic Energy	-2182.71046287	Eh
One Electron Energy	-3817.60903684	Eh
Two Electron Energy	1634.89857397	Eh
Potential Energy	-1628.88758254	Eh
Kinetic Energy	812.47564568	Eh
Virial Ratio	2.00484481
Dispersion correction	-0.019209297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76400	24.33457	-0.42943
y	23.14370	-22.47733	0.66636
z	-3.61440	3.49677	-0.11764
μ [Debye]			2.03707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41193686	Eh
Final Single Point Energy	-816.43114616
Nuclear Repulsion	1366.29852601	Eh
Dispersion correction	-0.019209297	Eh

Report data

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