Hydroprene_CONF122_gas

Title:	Hydroprene_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351115
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_CONF122_gas
O	4.048809	-2.040558	1.456457
O	3.859274	-1.533812	-0.713648
C	-3.673340	0.006264	0.150219
C	-2.991929	1.087018	0.992307
C	-3.383741	2.523783	0.653376
C	-3.090096	2.949059	-0.785470
C	-1.651341	2.736621	-1.264959
C	-2.963472	-1.346232	0.324489
C	-5.154954	-0.121637	0.484738
C	-1.512514	3.175540	-2.719599
C	-0.636478	3.463138	-0.389495
C	-1.595163	-1.342077	-0.267974
C	-0.461133	-1.521739	0.413433
C	0.884708	-1.482611	-0.154491
C	1.011447	-1.167200	-1.612383
C	1.911188	-1.726039	0.683711
C	3.345392	-1.742672	0.356895
C	5.469215	-2.100995	1.344483
C	6.112667	-0.731196	1.408310
H	-3.590061	0.277982	-0.909094
H	-1.906991	0.985070	0.901765
H	-3.215924	0.896536	2.048096
H	-2.863116	3.192281	1.344356
H	-4.448072	2.680585	0.850892
H	-3.766320	2.423903	-1.468174
H	-3.340383	4.010806	-0.891324
H	-1.424747	1.663840	-1.220589
H	-3.560798	-2.122149	-0.167374
H	-2.922125	-1.611221	1.385711
H	-5.296633	-0.427814	1.523817
H	-5.684902	0.821144	0.346273
H	-5.643444	-0.864464	-0.147962
H	-2.215113	2.647639	-3.366880
H	-0.507404	2.984996	-3.099219
H	-1.707285	4.245172	-2.827689
H	-0.645225	3.101443	0.639247
H	0.377511	3.328064	-0.769053
H	-0.838252	4.536844	-0.365039
H	-1.553126	-1.152641	-1.337105
H	-0.524662	-1.712501	1.481161
H	0.553771	-0.198832	-1.826314
H	0.474922	-1.909826	-2.206097
H	2.040769	-1.142263	-1.946427
H	1.680371	-1.939798	1.720860
H	5.757340	-2.619792	0.428345
H	5.786490	-2.710582	2.190517
H	5.844901	-0.120529	0.548049
H	5.825475	-0.201313	2.316558
H	7.197987	-0.838954	1.415349

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	1.426094
O1	C17	1.338868
O2	C17	1.205720
C3	C8	1.537377
C3	H20	1.096773
C3	C9	1.524284
C3	C4	1.530184
C4	H21	1.093472
C4	C5	1.527313
C4	H22	1.095969
C5	C6	1.528844
C5	H24	1.093801
C5	H23	1.093340
C6	H26	1.095972
C6	H25	1.095058
C6	C7	1.531357
C7	H27	1.097348
C7	C10	1.525746
C7	C11	1.524536
C8	H29	1.094587
C8	H28	1.095799
C8	C12	1.491073
C9	H31	1.090346
C9	H30	1.092475
C9	H32	1.091203
C10	H35	1.092580
C10	H33	1.091466
C10	H34	1.091176
C11	H38	1.092774
C11	H37	1.091093
C11	H36	1.090509
C12	H39	1.086598
C12	C13	1.335147
C13	C14	1.461286
C13	H40	1.086494
C14	C15	1.496996
C14	C16	1.347405
C15	H41	1.092232
C15	H43	1.082456
C15	H42	1.091718
C16	H44	1.083812
C16	C17	1.471063
C18	H46	1.089969
C18	H45	1.091547
C18	C19	1.514745
C19	H47	1.088422
C19	H49	1.090679
C19	H48	1.090032

Total SCF energy

	Value	Units
Total Energy	-816.41238157	Eh
Nuclear Repulsion	1450.65980655	Eh
Electronic Energy	-2267.07218812	Eh
One Electron Energy	-3986.32376616	Eh
Two Electron Energy	1719.25157804	Eh
Potential Energy	-1628.88483090	Eh
Kinetic Energy	812.47244933	Eh
Virial Ratio	2.00484931
Dispersion correction	-0.021660619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34658	18.76813	-0.57846
y	17.77162	-17.71996	0.05166
z	-3.59353	4.00503	0.41149
μ [Debye]			1.80916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41238157	Eh
Final Single Point Energy	-816.43404219
Nuclear Repulsion	1450.65980655	Eh
Dispersion correction	-0.021660619	Eh

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