Hydroprene_CONF441_gas

Title:	Hydroprene_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351004
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_CONF441_gas
O	4.192356	-3.287573	-0.395121
O	4.093153	-2.014378	1.440575
C	-3.004265	-0.162683	-0.694267
C	-2.937480	1.125910	0.126303
C	-3.182585	2.399717	-0.675087
C	-2.901661	3.657242	0.138287
C	-3.174744	4.974235	-0.589471
C	-2.651260	-1.398785	0.152747
C	-4.369179	-0.361092	-1.344805
C	-3.004636	6.150726	0.366143
C	-2.280286	5.151209	-1.812479
C	-1.296045	-1.328357	0.776855
C	-0.216109	-1.941039	0.285413
C	1.135728	-1.847401	0.831473
C	1.328273	-1.016651	2.061929
C	2.109257	-2.509792	0.176203
C	3.540943	-2.546857	0.510520
C	5.605799	-3.415626	-0.258019
C	6.348326	-2.219177	-0.817292
H	-2.250634	-0.091671	-1.488025
H	-1.948566	1.203903	0.588791
H	-3.655297	1.066524	0.953723
H	-4.215359	2.430962	-1.035227
H	-2.549341	2.380281	-1.567668
H	-3.506252	3.627351	1.051639
H	-1.857073	3.647540	0.472577
H	-4.217686	4.962385	-0.929026
H	-2.715851	-2.287157	-0.481273
H	-3.409685	-1.518545	0.934290
H	-5.161656	-0.387530	-0.593056
H	-4.607592	0.437147	-2.047247
H	-4.410093	-1.300366	-1.898674
H	-3.222964	7.100226	-0.124847
H	-1.980095	6.203953	0.741721
H	-3.666794	6.064761	1.229189
H	-2.464388	6.109856	-2.299844
H	-1.225153	5.125914	-1.528506
H	-2.439603	4.373954	-2.559998
H	-1.200610	-0.712728	1.664943
H	-0.330302	-2.556303	-0.603105
H	1.022267	0.013726	1.869875
H	2.354635	-1.009959	2.405819
H	0.695697	-1.390809	2.869074
H	1.834480	-3.075377	-0.706567
H	5.857572	-4.315886	-0.818526
H	5.874730	-3.582724	0.786531
H	6.143592	-1.315917	-0.245606
H	7.422317	-2.403986	-0.773559
H	6.083589	-2.040974	-1.859441

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	C18	1.425839
O1	C17	1.339098
O2	C17	1.205600
C3	H20	1.096838
C3	C9	1.524977
C3	C4	1.529139
C3	C8	1.539478
C4	C5	1.524758
C4	H22	1.097001
C4	H21	1.094499
C5	H23	1.094212
C5	C6	1.523767
C5	H24	1.094567
C6	C7	1.529273
C6	H25	1.095735
C6	H26	1.096817
C7	C10	1.525210
C7	H27	1.096889
C7	C11	1.525491
C8	H28	1.093324
C8	H29	1.095610
C8	C12	1.493680
C9	H30	1.092632
C9	H31	1.089702
C9	H32	1.091183
C10	H34	1.092509
C10	H33	1.091003
C10	H35	1.091188
C11	H36	1.091065
C11	H38	1.090088
C11	H37	1.092971
C12	C13	1.335349
C12	H39	1.084807
C13	C14	1.460963
C13	H40	1.086763
C14	C15	1.497078
C14	C16	1.347553
C15	H41	1.091880
C15	H42	1.082462
C15	H43	1.091618
C16	C17	1.470669
C16	H44	1.083823
C18	H46	1.091481
C18	H45	1.089966
C18	C19	1.515131
C19	H49	1.089916
C19	H48	1.090653
C19	H47	1.088402

Total SCF energy

	Value	Units
Total Energy	-816.41321188	Eh
Nuclear Repulsion	1373.63600682	Eh
Electronic Energy	-2190.04921870	Eh
One Electron Energy	-3832.26240927	Eh
Two Electron Energy	1642.21319057	Eh
Potential Energy	-1628.89289747	Eh
Kinetic Energy	812.47968559	Eh
Virial Ratio	2.00484138
Dispersion correction	-0.018614537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.27461	21.65517	-0.61944
y	25.15934	-25.12149	0.03785
z	-5.76382	5.28218	-0.48165
μ [Debye]			1.99677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41321188	Eh
Final Single Point Energy	-816.43182642
Nuclear Repulsion	1373.63600682	Eh
Dispersion correction	-0.018614537	Eh

Report data

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