Kinoprene_CONF921_water

Title:	Kinoprene_CONF921_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349877
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF921_water
O	4.729786	-2.531701	-0.624067
O	3.892021	-3.299678	1.301322
C	-2.646278	0.349002	-0.855350
C	-3.317888	1.517358	-1.582767
C	-3.999808	2.553863	-0.695951
C	-4.612247	3.677407	-1.526226
C	-5.318693	4.784637	-0.737664
C	-1.480644	0.840919	0.021048
C	-3.645124	-0.484106	-0.059975
C	-6.526354	4.265664	0.035317
C	-4.364159	5.534689	0.185047
C	-0.631255	-0.267614	0.542209
C	0.617217	-0.497106	0.119633
C	1.494396	-1.563171	0.592805
C	0.970241	-2.479831	1.650831
C	2.715293	-1.638270	0.017313
C	3.787642	-2.576158	0.335235
C	5.872587	-3.365682	-0.461625
C	6.776309	-2.861238	0.564100
C	7.539384	-2.438955	1.389667
H	-2.215553	-0.295234	-1.630077
H	-2.566081	2.020120	-2.200996
H	-4.056201	1.109155	-2.281451
H	-4.775157	2.072724	-0.093332
H	-3.276255	2.970076	0.010650
H	-5.325653	3.243196	-2.235441
H	-3.823927	4.132951	-2.135713
H	-5.689020	5.502834	-1.477722
H	-1.883741	1.406243	0.867602
H	-0.862937	1.531656	-0.559419
H	-4.499903	-0.764785	-0.678455
H	-3.198094	-1.407934	0.310182
H	-4.028618	0.061078	0.804723
H	-7.216726	3.725929	-0.616245
H	-7.081726	5.086597	0.492822
H	-6.232885	3.587134	0.838767
H	-4.000470	4.900623	0.996061
H	-3.492927	5.906425	-0.358441
H	-4.856376	6.394281	0.643782
H	-1.077923	-0.912745	1.292272
H	1.037396	0.165021	-0.632524
H	0.006658	-2.889579	1.345360
H	0.796757	-1.928081	2.576652
H	1.632920	-3.307465	1.871363
H	2.945106	-0.935135	-0.774931
H	6.373832	-3.361805	-1.429250
H	5.585551	-4.396687	-0.244495
H	8.212863	-2.066694	2.129364

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	1.345315
O1	C18	1.424046
O2	C17	1.211487
C3	H21	1.095795
C3	C4	1.531421
C3	C9	1.524593
C3	C8	1.539077
C4	H22	1.095532
C4	C5	1.525057
C4	H23	1.095397
C5	H24	1.093531
C5	H25	1.093639
C5	C6	1.525382
C6	C7	1.531945
C6	H27	1.095647
C6	H26	1.095661
C7	H28	1.095735
C7	C10	1.524886
C7	C11	1.524831
C8	H30	1.093445
C8	C12	1.490609
C8	H29	1.094866
C9	H31	1.091762
C9	H32	1.091013
C9	H33	1.091786
C10	H36	1.091815
C10	H35	1.091641
C10	H34	1.091998
C11	H38	1.092068
C11	H39	1.091611
C11	H37	1.091812
C12	C13	1.337879
C12	H40	1.085496
C13	C14	1.459393
C13	H41	1.086601
C14	C16	1.351821
C14	C15	1.494799
C15	H44	1.082939
C15	H42	1.090733
C15	H43	1.091636
C16	H45	1.083911
C16	C17	1.459671
C18	C19	1.457151
C18	H47	1.092019
C18	H46	1.089752
C19	C20	1.200903
C20	H48	1.067382

Solvation input


CPCM Dielectric	-0.02689510Eh
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	-853.23165487	Eh
Nuclear Repulsion	1409.96873779	Eh
Electronic Energy	-2263.20039266	Eh
One Electron Energy	-3954.33778694	Eh
Two Electron Energy	1691.13739428	Eh
Potential Energy	-1702.38631417	Eh
Kinetic Energy	849.15465930	Eh
Virial Ratio	2.00480124
Dispersion correction	-0.018751117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.38050	49.23842	-1.14208
y	29.24847	-28.48762	0.76085
z	-3.15703	2.37188	-0.78515
μ [Debye]			4.01869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23165487	Eh
Final Single Point Energy	-853.25040599
CPCM Dielectric	-0.0268951	Eh
Nuclear Repulsion	1409.96873779	Eh
Dispersion correction	-0.018751117	Eh

Report data

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