Hydroprene_CONF127_gas

Title:	Hydroprene_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351112
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_CONF127_gas
O	3.854088	-0.893241	0.983508
O	3.396943	-2.453616	-0.552535
C	-4.077289	-0.468043	-0.273507
C	-3.261167	0.596103	-1.014190
C	-2.663578	1.698229	-0.146443
C	-1.763809	2.628922	-0.950704
C	-1.112298	3.755910	-0.147523
C	-3.252859	-1.208555	0.794223
C	-5.350176	0.099330	0.345412
C	-0.152102	3.224647	0.913207
C	-0.388395	4.720313	-1.081431
C	-1.978962	-1.770058	0.260120
C	-0.762967	-1.396482	0.666484
C	0.505880	-1.883676	0.131999
C	0.449888	-2.924769	-0.941453
C	1.630252	-1.344900	0.642914
C	3.017500	-1.652673	0.264632
C	5.252966	-1.035183	0.745969
C	5.714607	-0.242150	-0.459612
H	-4.377211	-1.210265	-1.023130
H	-3.895278	1.047597	-1.784314
H	-2.446438	0.103336	-1.553823
H	-2.087614	1.250932	0.666904
H	-3.457604	2.283675	0.328075
H	-0.975144	2.037962	-1.431696
H	-2.349174	3.067077	-1.766582
H	-1.908539	4.312782	0.361711
H	-3.867354	-2.021956	1.195384
H	-3.044099	-0.543249	1.636536
H	-5.959556	-0.688925	0.790479
H	-5.128753	0.821675	1.132921
H	-5.962172	0.604864	-0.402978
H	0.331943	4.041633	1.450492
H	0.635018	2.618471	0.457490
H	-0.656381	2.606169	1.656155
H	0.416566	4.213883	-1.619136
H	-1.066112	5.141743	-1.825627
H	0.056551	5.551324	-0.531983
H	-2.080171	-2.506529	-0.532355
H	-0.690235	-0.652264	1.455028
H	-0.095194	-2.540687	-1.806121
H	-0.095951	-3.800577	-0.585847
H	1.431669	-3.241581	-1.269483
H	1.527506	-0.592803	1.416671
H	5.517337	-2.088714	0.638463
H	5.727098	-0.660087	1.652855
H	6.800154	-0.306100	-0.543356
H	5.287188	-0.628732	-1.382899
H	5.449762	0.810864	-0.365301

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	1.339179
O1	C18	1.425985
O2	C17	1.205508
C3	C9	1.524865
C3	C4	1.532016
C3	H20	1.096714
C3	C8	1.538860
C4	H22	1.094443
C4	H21	1.095004
C4	C5	1.524723
C5	H23	1.092402
C5	H24	1.094711
C5	C6	1.524011
C6	C7	1.529597
C6	H25	1.096622
C6	H26	1.095577
C7	H27	1.097007
C7	C10	1.526226
C7	C11	1.525219
C8	H29	1.093483
C8	H28	1.095516
C8	C12	1.491095
C9	H32	1.090959
C9	H30	1.091226
C9	H31	1.091321
C10	H33	1.091073
C10	H35	1.090314
C10	H34	1.093017
C11	H36	1.092502
C11	H38	1.091077
C11	H37	1.091206
C12	H39	1.086577
C12	C13	1.335416
C13	H40	1.086716
C13	C14	1.460481
C14	C15	1.496432
C14	C16	1.347415
C15	H41	1.091918
C15	H42	1.091529
C15	H43	1.082528
C16	C17	1.470469
C16	H44	1.083931
C18	H46	1.089927
C18	H45	1.091502
C18	C19	1.515071
C19	H48	1.088389
C19	H49	1.089897
C19	H47	1.090649

Total SCF energy

	Value	Units
Total Energy	-816.41286548	Eh
Nuclear Repulsion	1450.74708757	Eh
Electronic Energy	-2267.15995304	Eh
One Electron Energy	-3986.54710883	Eh
Two Electron Energy	1719.38715579	Eh
Potential Energy	-1628.89480834	Eh
Kinetic Energy	812.48194286	Eh
Virial Ratio	2.00483817
Dispersion correction	-0.020831285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86034	15.27507	-0.58527
y	17.88666	-17.47216	0.41451
z	-3.38697	3.60361	0.21663
μ [Debye]			1.90429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41286548	Eh
Final Single Point Energy	-816.43369676
Nuclear Repulsion	1450.74708757	Eh
Dispersion correction	-0.020831285	Eh

Report data

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