Hydroprene_CONF786_water

Title:	Hydroprene_CONF786_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350516
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_CONF786_water
O	4.034597	-2.841418	-0.401894
O	3.986817	-1.353960	1.268868
C	-3.275223	-0.372347	-0.700446
C	-3.234180	1.059274	-0.164533
C	-3.410902	2.129530	-1.234681
C	-3.362736	3.557403	-0.696438
C	-2.093776	3.949194	0.065118
C	-2.861402	-1.394812	0.374673
C	-4.646640	-0.742835	-1.250921
C	-0.831412	3.708621	-0.753940
C	-2.178296	5.408329	0.498091
C	-1.493215	-1.142411	0.917607
C	-0.392207	-1.723050	0.428880
C	0.972735	-1.453760	0.871775
C	1.156066	-0.464239	1.977432
C	1.955853	-2.122071	0.229455
C	3.399640	-2.034187	0.451907
C	5.468044	-2.893104	-0.374459
C	6.097771	-1.748751	-1.135610
H	-2.542992	-0.450040	-1.513527
H	-2.275218	1.222758	0.335106
H	-4.001909	1.176315	0.610367
H	-4.368371	1.994912	-1.744732
H	-2.643921	1.994358	-2.004338
H	-3.489998	4.251075	-1.535379
H	-4.225624	3.717901	-0.040970
H	-2.029293	3.338080	0.972162
H	-2.904846	-2.395182	-0.063543
H	-3.592617	-1.368474	1.188602
H	-5.413345	-0.657841	-0.476695
H	-4.944118	-0.103035	-2.081948
H	-4.659954	-1.771703	-1.615452
H	-0.865704	4.256124	-1.699598
H	-0.685434	2.653235	-0.990035
H	0.056132	4.042979	-0.213171
H	-1.310814	5.700649	1.092730
H	-2.222136	6.072850	-0.368634
H	-3.069167	5.596387	1.100782
H	-1.410018	-0.418327	1.721313
H	-0.499654	-2.447668	-0.374003
H	2.192878	-0.304821	2.244467
H	0.621428	-0.795466	2.869451
H	0.724432	0.497780	1.695045
H	1.661344	-2.807822	-0.556564
H	5.715179	-3.842689	-0.846205
H	5.828178	-2.932129	0.654539
H	5.902739	-0.782988	-0.671133
H	7.178392	-1.892609	-1.159878
H	5.745043	-1.716094	-2.166570

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	1.434641
O1	C17	1.335578
O2	C17	1.214459
C3	C4	1.529191
C3	C9	1.523505
C3	H20	1.096950
C3	C8	1.540313
C4	H21	1.093606
C4	H22	1.097076
C4	C5	1.523777
C5	C6	1.526711
C5	H24	1.094944
C5	H23	1.093170
C6	H25	1.095992
C6	H26	1.095433
C6	C7	1.530924
C7	C11	1.524364
C7	H27	1.095604
C7	C10	1.523908
C8	H28	1.093005
C8	C12	1.493459
C8	H29	1.094463
C9	H30	1.092926
C9	H32	1.091618
C9	H31	1.090157
C10	H34	1.091279
C10	H33	1.093254
C10	H35	1.091770
C11	H37	1.093034
C11	H38	1.091904
C11	H36	1.091591
C12	H39	1.084971
C12	C13	1.337241
C13	C14	1.460048
C13	H40	1.086847
C14	C15	1.495072
C14	C16	1.351198
C15	H41	1.082451
C15	H43	1.091573
C15	H42	1.091443
C16	C17	1.463465
C16	H44	1.083889
C18	H46	1.090897
C18	H45	1.088729
C18	C19	1.511771
C19	H49	1.090120
C19	H48	1.090425
C19	H47	1.089254

Solvation input


CPCM Dielectric	-0.02020359Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41307554	Eh
Nuclear Repulsion	1412.82928698	Eh
Electronic Energy	-2229.24236251	Eh
One Electron Energy	-3910.95909537	Eh
Two Electron Energy	1681.71673286	Eh
Potential Energy	-1628.87257720	Eh
Kinetic Energy	812.45950166	Eh
Virial Ratio	2.00486618
Dispersion correction	-0.019844070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26780	19.20425	-1.06355
y	20.46225	-20.69311	-0.23085
z	-5.51219	4.93659	-0.57559
μ [Debye]			3.12934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41307554	Eh
Final Single Point Energy	-816.43291961
CPCM Dielectric	-0.02020359	Eh
Nuclear Repulsion	1412.82928698	Eh
Dispersion correction	-0.019844070	Eh

Report data

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