Hydroprene_CONF90_gas

Title:	Hydroprene_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350932
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_CONF90_gas
O	5.202409	-2.934889	-0.296837
O	3.997989	-3.795138	1.380236
C	-1.838506	1.091188	-0.203557
C	-2.894305	1.859644	-0.998948
C	-3.639725	2.926269	-0.205230
C	-4.764974	3.564580	-1.011155
C	-5.495309	4.709460	-0.307583
C	-1.278721	-0.063504	-1.049915
C	-0.715257	1.996166	0.289660
C	-6.478130	5.377858	-1.263651
C	-6.215214	4.245443	0.954996
C	-0.412617	-0.992989	-0.269779
C	0.876325	-1.231606	-0.523600
C	1.741123	-2.132344	0.235392
C	1.143047	-2.845407	1.407665
C	3.016812	-2.250586	-0.181297
C	4.076348	-3.079664	0.413096
C	6.358743	-3.651335	0.129758
C	7.080568	-2.956367	1.265976
H	-2.335231	0.651499	0.671450
H	-3.625352	1.145361	-1.393718
H	-2.421411	2.319475	-1.874978
H	-2.947425	3.708475	0.120639
H	-4.039453	2.473858	0.707723
H	-4.349759	3.939654	-1.953024
H	-5.494978	2.795876	-1.291905
H	-4.746492	5.456643	-0.017277
H	-0.728390	0.340997	-1.905216
H	-2.120203	-0.632023	-1.462301
H	-1.081758	2.770501	0.963240
H	0.046508	1.431749	0.827841
H	-0.222612	2.494071	-0.549322
H	-7.246844	4.673993	-1.591005
H	-5.975033	5.753833	-2.155886
H	-6.985197	6.220442	-0.790892
H	-6.749393	5.070706	1.428425
H	-6.949273	3.470479	0.721372
H	-5.528871	3.838170	1.697663
H	-0.895850	-1.491361	0.566191
H	1.340049	-0.720178	-1.362581
H	0.756024	-2.122335	2.128140
H	1.853282	-3.486807	1.913615
H	0.297302	-3.455265	1.084385
H	3.323318	-1.679483	-1.049894
H	6.995559	-3.698211	-0.753585
H	6.093660	-4.672904	0.408311
H	8.005769	-3.488715	1.489843
H	7.342265	-1.932254	1.000133
H	6.479503	-2.939221	2.173020

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	1.339021
O1	C18	1.425618
O2	C17	1.205572
C3	H20	1.098043
C3	C8	1.537204
C3	C4	1.529014
C3	C9	1.524446
C4	C5	1.524247
C4	H22	1.096586
C4	H21	1.095661
C5	C6	1.524185
C5	H24	1.094505
C5	H23	1.094219
C6	C7	1.529429
C6	H25	1.095537
C6	H26	1.096646
C7	H27	1.096944
C7	C11	1.525674
C7	C10	1.525372
C8	H29	1.096069
C8	C12	1.490869
C8	H28	1.094543
C9	H31	1.090179
C9	H32	1.092932
C9	H30	1.089783
C10	H34	1.091122
C10	H35	1.091131
C10	H33	1.092478
C11	H38	1.090180
C11	H36	1.091119
C11	H37	1.092699
C12	H39	1.086616
C12	C13	1.335191
C13	H40	1.086502
C13	C14	1.461257
C14	C16	1.347217
C14	C15	1.496789
C15	H42	1.082503
C15	H43	1.091660
C15	H41	1.091652
C16	H44	1.083774
C16	C17	1.470813
C18	C19	1.514927
C18	H46	1.091542
C18	H45	1.089966
C19	H49	1.088256
C19	H47	1.090646
C19	H48	1.089938

Total SCF energy

	Value	Units
Total Energy	-816.41475520	Eh
Nuclear Repulsion	1341.89039294	Eh
Electronic Energy	-2158.30514814	Eh
One Electron Energy	-3768.77033410	Eh
Two Electron Energy	1610.46518596	Eh
Potential Energy	-1628.89599546	Eh
Kinetic Energy	812.48124026	Eh
Virial Ratio	2.00484136
Dispersion correction	-0.018451208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.97593	29.65145	-0.32448
y	26.42740	-25.84583	0.58157
z	-0.35024	-0.01862	-0.36886
μ [Debye]			1.93505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4147552	Eh
Final Single Point Energy	-816.43320641
Nuclear Repulsion	1341.89039294	Eh
Dispersion correction	-0.018451208	Eh

Report data

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