Hydroprene_CONF133_gas

Title:	Hydroprene_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351108
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_CONF133_gas
O	3.913628	-0.990890	1.017410
O	3.433287	-2.525039	-0.537837
C	-4.049785	-0.473629	-0.263249
C	-3.264743	0.605363	-1.016016
C	-2.688502	1.726123	-0.158008
C	-1.861277	2.706068	-0.981940
C	-1.256351	3.868271	-0.192310
C	-3.201744	-1.186713	0.803452
C	-5.332521	0.066489	0.360298
C	-0.254854	3.392386	0.855728
C	-0.598533	4.865463	-1.140488
C	-1.932440	-1.748261	0.258591
C	-0.711856	-1.385079	0.660610
C	0.550133	-1.893376	0.128725
C	0.478911	-2.924750	-0.953287
C	1.682755	-1.384083	0.651421
C	3.065716	-1.722174	0.282880
C	5.311109	-1.167022	0.794433
C	5.807840	-0.375696	-0.398320
H	-4.337004	-1.227773	-1.006014
H	-3.916096	1.037228	-1.783111
H	-2.442285	0.130109	-1.559836
H	-2.064917	1.297363	0.630107
H	-3.491701	2.269786	0.349662
H	-1.053190	2.160962	-1.484516
H	-2.490429	3.111643	-1.782022
H	-2.073101	4.384319	0.327240
H	-3.801698	-1.999170	1.228332
H	-2.985758	-0.505177	1.630817
H	-5.959097	0.556024	-0.386635
H	-5.921751	-0.734619	0.809475
H	-5.125311	0.795411	1.145586
H	0.195983	4.235561	1.381351
H	0.554855	2.823651	0.391469
H	-0.716017	2.753706	1.609444
H	0.224776	4.400018	-1.687425
H	-1.308128	5.246449	-1.876681
H	-0.190864	5.721695	-0.600974
H	-2.042104	-2.486811	-0.530890
H	-0.629429	-0.642337	1.449614
H	1.455987	-3.246680	-1.290370
H	-0.069652	-2.530074	-1.810873
H	-0.070532	-3.799657	-0.600715
H	1.591277	-0.636465	1.430849
H	5.549470	-2.226078	0.680430
H	5.784122	-0.812453	1.710127
H	6.892393	-0.466565	-0.469333
H	5.382165	-0.743270	-1.330156
H	5.568835	0.682898	-0.297832

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	1.339129
O1	C18	1.426077
O2	C17	1.205519
C3	C4	1.532049
C3	H20	1.096781
C3	C9	1.525107
C3	C8	1.538023
C4	H22	1.094552
C4	H21	1.095081
C4	C5	1.524577
C5	H24	1.094727
C5	H23	1.092620
C5	C6	1.524289
C6	C7	1.529760
C6	H25	1.096689
C6	H26	1.095653
C7	H27	1.096959
C7	C10	1.525728
C7	C11	1.525175
C8	C12	1.491088
C8	H28	1.095698
C8	H29	1.093469
C9	H32	1.091302
C9	H31	1.091204
C9	H30	1.090940
C10	H33	1.091090
C10	H34	1.092989
C10	H35	1.090262
C11	H36	1.092528
C11	H38	1.091056
C11	H37	1.091172
C12	C13	1.335420
C12	H39	1.086629
C13	C14	1.460782
C13	H40	1.086732
C14	C15	1.496514
C14	C16	1.347376
C15	H42	1.091854
C15	H43	1.091630
C15	H41	1.082562
C16	C17	1.470615
C16	H44	1.083886
C18	H46	1.089934
C18	H45	1.091518
C18	C19	1.515123
C19	H48	1.088406
C19	H49	1.089882
C19	H47	1.090667

Total SCF energy

	Value	Units
Total Energy	-816.41312937	Eh
Nuclear Repulsion	1442.58803851	Eh
Electronic Energy	-2259.00116789	Eh
One Electron Energy	-3970.22651974	Eh
Two Electron Energy	1711.22535185	Eh
Potential Energy	-1628.89269954	Eh
Kinetic Energy	812.47957017	Eh
Virial Ratio	2.00484143
Dispersion correction	-0.020502508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.37858	15.79689	-0.58168
y	18.38213	-17.97149	0.41064
z	-3.50962	3.73895	0.22933
μ [Debye]			1.90138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41312937	Eh
Final Single Point Energy	-816.43363188
Nuclear Repulsion	1442.58803851	Eh
Dispersion correction	-0.020502508	Eh

Report data

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