Hydroprene_CONF330_gas

Title:	Hydroprene_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351035
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_CONF330_gas
O	3.876344	-0.933216	0.840550
O	3.389656	-2.468271	-0.712412
C	-4.048593	-0.345193	-0.311774
C	-3.209309	0.700440	-1.053014
C	-2.538443	1.756103	-0.180062
C	-1.595223	2.637371	-0.992414
C	-0.748180	3.627767	-0.186913
C	-3.228023	-1.139219	0.720420
C	-5.281559	0.258962	0.350764
C	-1.600107	4.643023	0.567936
C	0.225595	2.923995	0.755642
C	-1.973399	-1.713046	0.154153
C	-0.746550	-1.375860	0.560044
C	0.509559	-1.868496	0.001534
C	0.428869	-2.881108	-1.097082
C	1.645880	-1.357701	0.515084
C	3.025999	-1.674365	0.118629
C	5.271817	-1.083111	0.588599
C	5.731115	-0.263583	-0.600049
H	-4.396591	-1.059300	-1.067909
H	-3.844548	1.196263	-1.794501
H	-2.433916	0.183847	-1.627369
H	-1.974227	1.266096	0.616969
H	-3.295362	2.371370	0.314362
H	-0.918165	1.990298	-1.560369
H	-2.175996	3.191465	-1.737904
H	-0.147833	4.182132	-0.917061
H	-3.856902	-1.949499	1.105244
H	-2.991763	-0.505999	1.580163
H	-5.904706	-0.511991	0.807067
H	-5.010364	0.965080	1.137422
H	-5.897506	0.793588	-0.373743
H	-2.298681	5.152921	-0.097881
H	-0.977843	5.406061	1.038116
H	-2.183408	4.170374	1.360409
H	0.911111	3.637596	1.215312
H	-0.293960	2.412142	1.568207
H	0.826942	2.180379	0.229097
H	-2.098287	-2.423493	-0.658450
H	-0.653205	-0.657135	1.369840
H	1.402984	-3.204916	-1.440984
H	-0.116884	-2.467000	-1.947343
H	-0.128048	-3.756859	-0.758990
H	1.559873	-0.622889	1.307370
H	5.524938	-2.135943	0.451582
H	5.757118	-0.736152	1.500800
H	5.290473	-0.621207	-1.528908
H	5.478646	0.789339	-0.475580
H	6.815029	-0.336901	-0.696359

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	1.339238
O1	C18	1.425936
O2	C17	1.205472
C3	C4	1.532052
C3	H20	1.096719
C3	C9	1.524521
C3	C8	1.539233
C4	H22	1.094526
C4	C5	1.525297
C4	H21	1.095067
C5	C6	1.525193
C5	H23	1.092568
C5	H24	1.093588
C6	C7	1.532057
C6	H26	1.095478
C6	H25	1.095301
C7	H27	1.095834
C7	C11	1.527070
C7	C10	1.525228
C8	C12	1.491314
C8	H28	1.095505
C8	H29	1.093592
C9	H31	1.091320
C9	H30	1.091281
C9	H32	1.090929
C10	H33	1.091473
C10	H34	1.091104
C10	H35	1.091627
C11	H38	1.091711
C11	H36	1.091080
C11	H37	1.091876
C12	H39	1.086580
C12	C13	1.335515
C13	C14	1.460285
C13	H40	1.086761
C14	C15	1.496279
C14	C16	1.347542
C15	H42	1.091914
C15	H43	1.091514
C15	H41	1.082599
C16	C17	1.470436
C16	H44	1.084003
C18	H46	1.089958
C18	H45	1.091466
C18	C19	1.515079
C19	H48	1.089898
C19	H49	1.090652
C19	H47	1.088503

Total SCF energy

	Value	Units
Total Energy	-816.41118644	Eh
Nuclear Repulsion	1461.38160420	Eh
Electronic Energy	-2277.79279064	Eh
One Electron Energy	-4007.83295208	Eh
Two Electron Energy	1730.04016144	Eh
Potential Energy	-1628.89223264	Eh
Kinetic Energy	812.48104620	Eh
Virial Ratio	2.00483721
Dispersion correction	-0.021630632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85301	16.33202	-0.52099
y	17.80639	-17.37296	0.43342
z	-1.00175	1.18025	0.17850
μ [Debye]			1.78135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41118644	Eh
Final Single Point Energy	-816.43281707
Nuclear Repulsion	1461.3816042	Eh
Dispersion correction	-0.021630632	Eh

Report data

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