Kinoprene_CONF275_water

Title:	Kinoprene_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349990
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_CONF275_water
O	3.671878	-2.704876	-0.100009
O	3.423202	-0.758190	0.969596
C	-3.903651	-0.484194	-0.961037
C	-3.970123	0.936844	-0.382744
C	-2.707474	1.767610	-0.595517
C	-2.767714	3.120050	0.102191
C	-1.579983	4.041069	-0.182551
C	-3.350281	-1.519351	0.038093
C	-5.276284	-0.945684	-1.435645
C	-1.797150	5.404537	0.463340
C	-0.259591	3.439680	0.287461
C	-2.023179	-1.164519	0.616091
C	-0.869101	-1.723875	0.234993
C	0.452429	-1.334235	0.714854
C	0.524921	-0.273852	1.765897
C	1.509673	-1.971432	0.163049
C	2.923170	-1.712069	0.414599
C	5.086097	-2.582195	0.017208
C	5.626271	-1.592296	-0.906062
C	6.079270	-0.795659	-1.683065
H	-3.231974	-0.472665	-1.827561
H	-4.806808	1.471760	-0.843683
H	-4.209366	0.884926	0.686079
H	-1.830631	1.214479	-0.251563
H	-2.562517	1.917806	-1.671113
H	-2.844875	2.964951	1.185431
H	-3.689542	3.632640	-0.195156
H	-1.520558	4.186377	-1.267949
H	-3.287058	-2.488480	-0.463259
H	-4.075593	-1.623936	0.852386
H	-5.243185	-1.959726	-1.838441
H	-5.997515	-0.939982	-0.614724
H	-5.662772	-0.290940	-2.218287
H	-0.979085	6.089973	0.234441
H	-1.857354	5.317739	1.551228
H	-2.722868	5.869470	0.118558
H	-0.014269	2.514606	-0.235895
H	0.568791	4.131596	0.123577
H	-0.293092	3.215888	1.357283
H	-2.021378	-0.386095	1.372454
H	-0.893049	-2.505180	-0.519815
H	-0.136738	-0.525102	2.595552
H	0.176746	0.680652	1.364892
H	1.521613	-0.127109	2.163792
H	1.309005	-2.758792	-0.554135
H	5.483741	-3.567986	-0.223062
H	5.382177	-2.349213	1.042291
H	6.485800	-0.090190	-2.373063

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	1.424362
O1	C17	1.345753
O2	C17	1.211585
C3	C4	1.535640
C3	H21	1.096425
C3	C9	1.523925
C3	C8	1.541437
C4	C5	1.526344
C4	H22	1.094825
C4	H23	1.096501
C5	H25	1.095663
C5	H24	1.092297
C5	C6	1.522997
C6	C7	1.529725
C6	H26	1.097004
C6	H27	1.095870
C7	H28	1.096693
C7	C10	1.524264
C7	C11	1.525128
C8	H29	1.092960
C8	C12	1.490365
C8	H30	1.095486
C9	H31	1.091614
C9	H32	1.092757
C9	H33	1.091142
C10	H36	1.091783
C10	H35	1.093004
C10	H34	1.091535
C11	H37	1.090801
C11	H38	1.091706
C11	H39	1.093492
C12	H40	1.085372
C12	C13	1.337913
C13	C14	1.458947
C13	H41	1.086621
C14	C16	1.352137
C14	C15	1.494777
C15	H43	1.092295
C15	H44	1.083166
C15	H42	1.090526
C16	C17	1.458945
C16	H45	1.083769
C18	H47	1.092126
C18	C19	1.457435
C18	H46	1.089786
C19	C20	1.201488
C20	H48	1.067263

Solvation input


CPCM Dielectric	-0.02691770Eh
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	-853.23144211	Eh
Nuclear Repulsion	1489.45356085	Eh
Electronic Energy	-2342.68500296	Eh
One Electron Energy	-4113.41941487	Eh
Two Electron Energy	1770.73441191	Eh
Potential Energy	-1702.38070058	Eh
Kinetic Energy	849.14925846	Eh
Virial Ratio	2.00480738
Dispersion correction	-0.020492025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61660	33.24927	-1.36733
y	22.45796	-22.95536	-0.49740
z	-0.17108	-0.07439	-0.24547
μ [Debye]			3.75054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23144211	Eh
Final Single Point Energy	-853.25193414
CPCM Dielectric	-0.0269177	Eh
Nuclear Repulsion	1489.45356085	Eh
Dispersion correction	-0.020492025	Eh

Report data

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