Hydroprene_CONF824_gas

Title:	Hydroprene_CONF824_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350942
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_CONF824_gas
O	4.731279	-1.810866	0.426250
O	3.682425	-3.786272	0.367808
C	-2.815577	0.143713	-0.753805
C	-3.753910	1.350347	-0.687808
C	-3.080817	2.677004	-0.350789
C	-4.045259	3.853222	-0.462568
C	-3.460447	5.230980	-0.132691
C	-2.171802	-0.144205	0.613040
C	-3.557047	-1.075728	-1.292108
C	-2.985468	5.329821	1.314092
C	-2.350729	5.636182	-1.098298
C	-1.181889	-1.262183	0.583319
C	0.140586	-1.077331	0.599146
C	1.153513	-2.127640	0.533820
C	0.680239	-3.546696	0.492180
C	2.441099	-1.731508	0.513871
C	3.636943	-2.582846	0.427693
C	5.999252	-2.451173	0.308119
C	6.335770	-2.790491	-1.129256
H	-2.004923	0.383880	-1.452277
H	-4.553217	1.149431	0.035653
H	-4.251003	1.450432	-1.658710
H	-2.230528	2.823623	-1.024495
H	-2.666546	2.640667	0.660005
H	-4.452318	3.880661	-1.479188
H	-4.901418	3.670591	0.196041
H	-4.279107	5.948774	-0.256821
H	-2.967937	-0.378313	1.329340
H	-1.676740	0.756814	0.981318
H	-4.344444	-1.394252	-0.604762
H	-4.029282	-0.854020	-2.249978
H	-2.890991	-1.924156	-1.451131
H	-2.693698	6.351594	1.560925
H	-2.117643	4.694622	1.500153
H	-3.768476	5.033474	2.014470
H	-1.467098	5.005008	-0.987545
H	-2.678225	5.567390	-2.137116
H	-2.034451	6.665150	-0.920945
H	-1.581443	-2.269182	0.523484
H	0.516165	-0.059058	0.655921
H	0.054107	-3.707768	-0.387586
H	0.061037	-3.758919	1.365592
H	1.495068	-4.258824	0.466697
H	2.645832	-0.667939	0.552583
H	6.037292	-3.343879	0.934987
H	6.712309	-1.729287	0.706260
H	5.668023	-3.551423	-1.529084
H	6.280847	-1.907752	-1.766210
H	7.353556	-3.178451	-1.184253

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	1.339226
O1	C18	1.425378
O2	C17	1.205773
C3	C9	1.525314
C3	C4	1.529964
C3	C8	1.538053
C3	H20	1.096678
C4	H22	1.095340
C4	C5	1.525338
C4	H21	1.096656
C5	H23	1.094700
C5	H24	1.092998
C5	C6	1.525166
C6	C7	1.532658
C6	H25	1.095430
C6	H26	1.095504
C7	C10	1.525961
C7	C11	1.525798
C7	H27	1.095829
C8	H28	1.096231
C8	H29	1.092040
C8	C12	1.493548
C9	H30	1.092656
C9	H32	1.090298
C9	H31	1.090722
C10	H33	1.090906
C10	H34	1.091429
C10	H35	1.091537
C11	H38	1.090991
C11	H37	1.091388
C11	H36	1.091536
C12	C13	1.335425
C12	H39	1.085021
C13	C14	1.460629
C13	H40	1.086813
C14	C16	1.347292
C14	C15	1.496477
C15	H43	1.082461
C15	H42	1.091466
C15	H41	1.091775
C16	H44	1.083787
C16	C17	1.470458
C18	C19	1.514737
C18	H45	1.091483
C18	H46	1.089994
C19	H49	1.090608
C19	H47	1.088470
C19	H48	1.089934

Total SCF energy

	Value	Units
Total Energy	-816.41187702	Eh
Nuclear Repulsion	1370.79040383	Eh
Electronic Energy	-2187.20228086	Eh
One Electron Energy	-3826.55471310	Eh
Two Electron Energy	1639.35243224	Eh
Potential Energy	-1628.89247493	Eh
Kinetic Energy	812.48059790	Eh
Virial Ratio	2.00483861
Dispersion correction	-0.018865148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25376	22.80082	-0.45294
y	21.64683	-20.93547	0.71136
z	-5.33104	5.20410	-0.12694
μ [Debye]			2.16769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41187702	Eh
Final Single Point Energy	-816.43074217
Nuclear Repulsion	1370.79040383	Eh
Dispersion correction	-0.018865148	Eh

Report data

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