Hydroprene_CONF93_gas

Title:	Hydroprene_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350929
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_CONF93_gas
O	4.015988	-1.280070	1.415726
O	3.773881	-1.089374	-0.800202
C	-3.781500	-0.080874	0.128392
C	-3.172782	1.017016	1.005586
C	-3.476547	2.445834	0.559304
C	-2.923728	2.819286	-0.817389
C	-1.430039	2.560183	-1.027002
C	-3.032202	-1.411853	0.316692
C	-5.270165	-0.253736	0.406853
C	-1.017976	2.949848	-2.442504
C	-0.567071	3.285951	-0.001169
C	-1.673280	-1.368505	-0.295806
C	-0.521200	-1.395278	0.379145
C	0.811468	-1.281983	-0.210429
C	0.900924	-1.123752	-1.695958
C	1.858466	-1.312328	0.636938
C	3.285867	-1.213340	0.295357
C	5.435677	-1.229517	1.293075
C	6.029760	-2.569561	0.910299
H	-3.668401	0.203974	-0.924399
H	-2.088583	0.885815	1.057044
H	-3.532486	0.879093	2.031242
H	-3.077187	3.133348	1.309595
H	-4.557130	2.617350	0.558974
H	-3.481154	2.286242	-1.594581
H	-3.125073	3.881654	-0.994724
H	-1.248943	1.484439	-0.915899
H	-3.610599	-2.214282	-0.153743
H	-2.969404	-1.654297	1.382099
H	-5.723970	-0.977630	-0.271755
H	-5.438105	-0.605157	1.427457
H	-5.812357	0.685499	0.291505
H	-1.605067	2.417787	-3.193248
H	0.034018	2.724737	-2.625784
H	-1.159171	4.019532	-2.612951
H	-0.780004	2.966370	1.019492
H	0.492968	3.101756	-0.180890
H	-0.727480	4.365791	-0.049734
H	-1.655811	-1.264775	-1.377185
H	-0.557933	-1.496902	1.460340
H	0.372130	-0.219658	-2.006666
H	0.413460	-1.963454	-2.194678
H	1.922276	-1.060281	-2.048963
H	1.652302	-1.425255	1.694868
H	5.786442	-0.925667	2.279273
H	5.729855	-0.458475	0.578545
H	5.736205	-3.348077	1.614293
H	5.728861	-2.872158	-0.090869
H	7.118200	-2.501571	0.924599

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	1.338938
O1	C18	1.425874
O2	C17	1.205726
C3	H20	1.096494
C3	C9	1.524318
C3	C8	1.538964
C3	C4	1.531460
C4	H21	1.093320
C4	C5	1.527404
C4	H22	1.095619
C5	H24	1.094110
C5	H23	1.093207
C5	C6	1.529823
C6	H26	1.095725
C6	H25	1.094937
C6	C7	1.530418
C7	C10	1.524887
C7	H27	1.096524
C7	C11	1.524397
C8	H29	1.094447
C8	H28	1.095328
C8	C12	1.491208
C9	H32	1.090614
C9	H31	1.092398
C9	H30	1.091087
C10	H34	1.091310
C10	H33	1.091504
C10	H35	1.092342
C11	H37	1.090830
C11	H38	1.092769
C11	H36	1.090514
C12	H39	1.086483
C12	C13	1.335501
C13	C14	1.461656
C13	H40	1.086582
C14	C16	1.347277
C14	C15	1.496608
C15	H43	1.082498
C15	H41	1.092496
C15	H42	1.091532
C16	C17	1.471037
C16	H44	1.083731
C18	C19	1.514982
C18	H46	1.091604
C18	H45	1.089930
C19	H49	1.090655
C19	H48	1.088321
C19	H47	1.089894

Total SCF energy

	Value	Units
Total Energy	-816.41175956	Eh
Nuclear Repulsion	1466.94865356	Eh
Electronic Energy	-2283.36041312	Eh
One Electron Energy	-4018.92715987	Eh
Two Electron Energy	1735.56674676	Eh
Potential Energy	-1628.88841212	Eh
Kinetic Energy	812.47665257	Eh
Virial Ratio	2.00484335
Dispersion correction	-0.022433101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70377	18.14261	-0.56115
y	12.17261	-12.23152	-0.05891
z	-3.32206	3.73258	0.41052
μ [Debye]			1.77360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41175956	Eh
Final Single Point Energy	-816.43419266
Nuclear Repulsion	1466.94865356	Eh
Dispersion correction	-0.022433101	Eh

Report data

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