Hydroprene_CONF615_gas

Title:	Hydroprene_CONF615_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350966
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_CONF615_gas
O	5.057622	-2.510829	1.079593
O	3.961783	-3.998711	-0.181331
C	-1.808714	1.101247	-0.452444
C	-2.749374	2.189288	0.072197
C	-2.851414	3.419692	-0.822981
C	-3.672671	4.556716	-0.219829
C	-5.139149	4.238746	0.083131
C	-1.570283	0.049708	0.645678
C	-2.336221	0.467277	-1.735148
C	-5.821042	5.458333	0.694963
C	-5.894378	3.769039	-1.156348
C	-0.641637	-1.048627	0.242537
C	0.631483	-1.135221	0.637056
C	1.578026	-2.177328	0.243694
C	1.076634	-3.267664	-0.650979
C	2.835487	-2.071577	0.716345
C	3.965203	-2.979754	0.463482
C	6.268581	-3.253203	0.952593
C	6.992361	-2.959445	-0.345148
H	-0.838975	1.563533	-0.673148
H	-2.406040	2.509764	1.062583
H	-3.741576	1.750455	0.228782
H	-3.262804	3.149079	-1.798764
H	-1.841701	3.792651	-1.022891
H	-3.188174	4.890307	0.704537
H	-3.638090	5.414843	-0.900761
H	-5.173500	3.433920	0.826514
H	-2.536915	-0.380476	0.932570
H	-1.178962	0.552701	1.534267
H	-2.502337	1.211026	-2.514027
H	-1.639121	-0.264743	-2.143930
H	-3.287304	-0.041746	-1.557336
H	-5.305156	5.794843	1.596041
H	-6.855737	5.243896	0.967083
H	-5.832734	6.294665	-0.008433
H	-5.848233	4.519009	-1.950176
H	-5.493228	2.837815	-1.559463
H	-6.948015	3.594807	-0.932044
H	-1.044374	-1.802002	-0.426749
H	1.016183	-0.372152	1.308657
H	0.714096	-2.844893	-1.590128
H	0.230405	-3.775194	-0.183887
H	1.835715	-4.005576	-0.877807
H	3.068378	-1.226847	1.354433
H	6.073224	-4.322491	1.051156
H	6.873170	-2.942078	1.804320
H	6.426394	-3.306017	-1.207752
H	7.184734	-1.892512	-0.458427
H	7.954329	-3.473254	-0.349621

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	1.338978
O1	C18	1.426068
O2	C17	1.205848
C3	C4	1.530987
C3	C9	1.524963
C3	H20	1.096728
C3	C8	1.538979
C4	H21	1.096106
C4	H22	1.096156
C4	C5	1.525008
C5	H23	1.092989
C5	C6	1.526787
C5	H24	1.094798
C6	H26	1.096014
C6	H25	1.095661
C6	C7	1.530832
C7	C10	1.525355
C7	C11	1.525550
C7	H27	1.096149
C8	H29	1.093492
C8	C12	1.493736
C8	H28	1.096240
C9	H31	1.090369
C9	H30	1.089683
C9	H32	1.093289
C10	H35	1.092865
C10	H33	1.091476
C10	H34	1.091158
C11	H38	1.091247
C11	H36	1.093045
C11	H37	1.091147
C12	C13	1.335657
C12	H39	1.085226
C13	H40	1.086884
C13	C14	1.461733
C14	C16	1.347513
C14	C15	1.496886
C15	H42	1.091726
C15	H41	1.091865
C15	H43	1.082668
C16	H44	1.083957
C16	C17	1.471388
C18	H45	1.091447
C18	H46	1.089847
C18	C19	1.514689
C19	H47	1.088355
C19	H49	1.090597
C19	H48	1.090039

Total SCF energy

	Value	Units
Total Energy	-816.41257142	Eh
Nuclear Repulsion	1356.30344142	Eh
Electronic Energy	-2172.71601284	Eh
One Electron Energy	-3797.55839451	Eh
Two Electron Energy	1624.84238167	Eh
Potential Energy	-1628.87256283	Eh
Kinetic Energy	812.45999141	Eh
Virial Ratio	2.00486495
Dispersion correction	-0.019061511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.45483	29.12794	-0.32689
y	24.38317	-23.70525	0.67792
z	-6.34653	6.51034	0.16381
μ [Debye]			1.95780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41257142	Eh
Final Single Point Energy	-816.43163293
Nuclear Repulsion	1356.30344142	Eh
Dispersion correction	-0.019061511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License