Hydroprene_CONF345_gas

Title:	Hydroprene_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351031
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_CONF345_gas
O	4.049949	-0.772664	0.579641
O	3.480063	-2.342499	-0.907878
C	-4.002541	-0.421760	-0.122127
C	-3.299199	0.619220	-0.998538
C	-2.674973	1.796192	-0.256625
C	-1.899157	2.710675	-1.198796
C	-1.168643	3.883113	-0.535591
C	-3.055106	-1.067279	0.903050
C	-5.231806	0.142353	0.581554
C	-2.127875	4.849484	0.151935
C	-0.079000	3.415996	0.426221
C	-1.822804	-1.632072	0.282377
C	-0.582489	-1.228111	0.568254
C	0.643766	-1.733002	-0.043450
C	0.509486	-2.797457	-1.086577
C	1.804120	-1.192723	0.377513
C	3.161519	-1.529099	-0.077015
C	5.432842	-0.965028	0.290117
C	6.016531	-2.154870	1.024486
H	-4.343244	-1.218751	-0.794267
H	-4.017585	0.997050	-1.733824
H	-2.516371	0.120998	-1.579298
H	-1.999516	1.423543	0.517903
H	-3.451560	2.364912	0.262360
H	-1.164912	2.107888	-1.744110
H	-2.583894	3.104903	-1.957789
H	-0.674245	4.433810	-1.343745
H	-3.600594	-1.867918	1.414943
H	-2.785527	-0.342519	1.676080
H	-5.768923	-0.636788	1.124955
H	-4.963574	0.915501	1.303247
H	-5.927980	0.584801	-0.132474
H	-2.910920	5.188157	-0.528983
H	-1.601817	5.734428	0.513272
H	-2.615787	4.391202	1.014260
H	-0.497673	2.914935	1.301171
H	0.608436	2.718493	-0.056049
H	0.509343	4.259022	0.791632
H	-1.979434	-2.405010	-0.465183
H	-0.454245	-0.449859	1.315876
H	-0.008732	-3.664923	-0.673794
H	1.464787	-3.122466	-1.478566
H	-0.096983	-2.430708	-1.917102
H	1.759380	-0.423571	1.139934
H	5.913748	-0.043138	0.616988
H	5.587401	-1.062402	-0.786034
H	5.859811	-2.071799	2.099838
H	5.583617	-3.091985	0.679733
H	7.091793	-2.199839	0.847568

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	1.425911
O1	C17	1.338917
O2	C17	1.205580
C3	C4	1.531805
C3	H20	1.096834
C3	C9	1.524625
C3	C8	1.537958
C4	H22	1.094681
C4	C5	1.524912
C4	H21	1.095207
C5	H24	1.093561
C5	H23	1.093162
C5	C6	1.525076
C6	H25	1.095370
C6	H26	1.095605
C6	C7	1.532352
C7	C10	1.525349
C7	H27	1.095815
C7	C11	1.526631
C8	C12	1.490904
C8	H28	1.095726
C8	H29	1.093401
C9	H31	1.091122
C9	H30	1.091256
C9	H32	1.090988
C10	H34	1.091067
C10	H35	1.091643
C10	H33	1.091562
C11	H37	1.091633
C11	H38	1.091039
C11	H36	1.091736
C12	H39	1.086652
C12	C13	1.335399
C13	C14	1.460410
C13	H40	1.086766
C14	C16	1.347417
C14	C15	1.496399
C15	H42	1.082537
C15	H43	1.091825
C15	H41	1.091530
C16	H44	1.083920
C16	C17	1.470468
C18	H46	1.091545
C18	H45	1.089952
C18	C19	1.515162
C19	H47	1.089883
C19	H49	1.090647
C19	H48	1.088326

Total SCF energy

	Value	Units
Total Energy	-816.41176996	Eh
Nuclear Repulsion	1445.15587509	Eh
Electronic Energy	-2261.56764505	Eh
One Electron Energy	-3975.38754214	Eh
Two Electron Energy	1713.81989709	Eh
Potential Energy	-1628.89535528	Eh
Kinetic Energy	812.48358532	Eh
Virial Ratio	2.00483479
Dispersion correction	-0.021004506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.27725	17.76521	-0.51205
y	15.29543	-14.96236	0.33307
z	1.37417	-1.07878	0.29539
μ [Debye]			1.72465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41176996	Eh
Final Single Point Energy	-816.43277446
Nuclear Repulsion	1445.15587509	Eh
Dispersion correction	-0.021004506	Eh

Report data

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