Hydroprene_CONF286_gas

Title:	Hydroprene_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351053
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_CONF286_gas
O	3.964038	-1.013397	0.709686
O	3.380127	-2.558648	-0.791976
C	-4.076563	-0.479589	-0.083100
C	-3.351321	0.559033	-0.944366
C	-2.710171	1.717521	-0.188522
C	-1.963211	2.663856	-1.121121
C	-1.316021	3.869322	-0.436881
C	-3.150110	-1.147681	0.946301
C	-5.304185	0.097125	0.613107
C	-0.235862	3.456544	0.558822
C	-0.739788	4.823348	-1.478211
C	-1.923887	-1.735101	0.334555
C	-0.678054	-1.367214	0.643745
C	0.544101	-1.898484	0.046391
C	0.399655	-2.955667	-1.002827
C	1.710770	-1.386651	0.484551
C	3.065680	-1.744828	0.039579
C	5.339816	-1.229693	0.405334
C	6.157908	-0.336277	1.308268
H	-4.422733	-1.265637	-0.765234
H	-4.061091	0.956636	-1.677625
H	-2.574101	0.055613	-1.528286
H	-2.017151	1.324587	0.559488
H	-3.469433	2.280540	0.363956
H	-1.189510	2.103524	-1.659785
H	-2.658286	3.024616	-1.887481
H	-2.099642	4.404075	0.113909
H	-3.715629	-1.939778	1.449868
H	-2.873167	-0.431727	1.725067
H	-5.858368	-0.678223	1.144621
H	-5.031480	0.860059	1.343976
H	-5.986347	0.556153	-0.103969
H	0.546533	2.874318	0.065639
H	-0.632531	2.850500	1.373764
H	0.239140	4.329385	1.009296
H	-1.504474	5.160041	-2.179911
H	-0.305566	5.709303	-1.012553
H	0.048440	4.337824	-2.058227
H	-2.089413	-2.496778	-0.422598
H	-0.541098	-0.600757	1.401917
H	-0.138776	-3.814558	-0.597932
H	1.352559	-3.297723	-1.386272
H	-0.191582	-2.575107	-1.838086
H	1.673849	-0.620884	1.250737
H	5.530122	-1.002200	-0.646672
H	5.597990	-2.280503	0.557973
H	5.921863	0.715944	1.151904
H	5.992501	-0.571587	2.359317
H	7.218151	-0.475626	1.097875

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	1.338313
O1	C18	1.425545
O2	C17	1.205265
C3	C4	1.531826
C3	H20	1.096819
C3	C9	1.524585
C3	C8	1.537637
C4	H22	1.094744
C4	C5	1.524621
C4	H21	1.095231
C5	C6	1.524218
C5	H24	1.094852
C5	H23	1.092791
C6	C7	1.529767
C6	H26	1.095712
C6	H25	1.096697
C7	H27	1.096992
C7	C11	1.525313
C7	C10	1.525960
C8	C12	1.490945
C8	H28	1.095814
C8	H29	1.093510
C9	H31	1.091149
C9	H30	1.091233
C9	H32	1.090986
C10	H35	1.091057
C10	H33	1.092867
C10	H34	1.090306
C11	H36	1.091096
C11	H38	1.092454
C11	H37	1.091010
C12	C13	1.335305
C12	H39	1.086661
C13	C14	1.460391
C13	H40	1.086756
C14	C16	1.347247
C14	C15	1.496449
C15	H42	1.082616
C15	H43	1.091808
C15	H41	1.091578
C16	H44	1.083883
C16	C17	1.470399
C18	H46	1.092774
C18	H45	1.093017
C18	C19	1.510879
C19	H49	1.089862
C19	H47	1.089649
C19	H48	1.089695

Total SCF energy

	Value	Units
Total Energy	-816.41384019	Eh
Nuclear Repulsion	1434.31109591	Eh
Electronic Energy	-2250.72493610	Eh
One Electron Energy	-3953.64136975	Eh
Two Electron Energy	1702.91643365	Eh
Potential Energy	-1628.89625254	Eh
Kinetic Energy	812.48241235	Eh
Virial Ratio	2.00483879
Dispersion correction	-0.020126038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19772	15.64478	-0.55294
y	18.50935	-18.08602	0.42332
z	-0.68293	1.04072	0.35779
μ [Debye]			1.99002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41384019	Eh
Final Single Point Energy	-816.43396623
Nuclear Repulsion	1434.31109591	Eh
Dispersion correction	-0.020126038	Eh

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