Kinoprene_CONF123_water

Title:	Kinoprene_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350058
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_CONF123_water
O	3.700954	-0.263978	0.413480
O	3.291713	-2.273228	-0.474738
C	-4.316221	-0.531586	0.075731
C	-3.676001	0.435222	-0.925212
C	-3.044523	1.685878	-0.324003
C	-2.312804	2.517578	-1.371360
C	-1.613899	3.765891	-0.829995
C	-3.317023	-1.045957	1.125989
C	-5.528536	0.073496	0.773378
C	-0.487788	3.417281	0.138655
C	-1.076254	4.612765	-1.978092
C	-2.078306	-1.617653	0.528249
C	-0.854779	-1.119067	0.739546
C	0.385638	-1.634926	0.170885
C	0.298125	-2.838703	-0.710243
C	1.514890	-0.958628	0.480972
C	2.879786	-1.274110	0.072628
C	5.085706	-0.418820	0.120559
C	5.732446	-1.371695	1.013644
C	6.285115	-2.134562	1.758119
H	-4.660658	-1.398845	-0.498823
H	-2.909524	-0.102256	-1.493881
H	-4.434488	0.730524	-1.657806
H	-3.809376	2.303512	0.157678
H	-2.345868	1.398776	0.465448
H	-3.026778	2.818411	-2.145962
H	-1.568069	1.889142	-1.875142
H	-2.357644	4.362776	-0.288298
H	-3.817734	-1.822531	1.714184
H	-3.058643	-0.246029	1.824754
H	-5.251255	0.918248	1.406909
H	-6.264034	0.430375	0.050096
H	-6.023823	-0.661330	1.410877
H	0.261518	2.785773	-0.346440
H	-0.845674	2.883385	1.020008
H	0.020546	4.316468	0.492008
H	-0.330763	4.060595	-2.556075
H	-1.871336	4.909570	-2.664647
H	-0.598199	5.524190	-1.614168
H	-2.212960	-2.476821	-0.123104
H	-0.755885	-0.252906	1.388391
H	-0.102017	-3.686705	-0.151386
H	1.249564	-3.132613	-1.135666
H	-0.396824	-2.649678	-1.530094
H	1.418480	-0.076668	1.103581
H	5.523147	0.569674	0.257860
H	5.242923	-0.706642	-0.921098
H	6.771810	-2.817172	2.419302

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	1.423839
O1	C17	1.345683
O2	C17	1.211417
C3	C4	1.531824
C3	H21	1.095850
C3	C9	1.523989
C3	C8	1.538186
C4	H23	1.095080
C4	H22	1.095333
C4	C5	1.524584
C5	H25	1.092602
C5	H24	1.094755
C5	C6	1.524498
C6	C7	1.529650
C6	H26	1.095567
C6	H27	1.096977
C7	H28	1.096752
C7	C11	1.524593
C7	C10	1.525758
C8	C12	1.489480
C8	H29	1.095332
C8	H30	1.093123
C9	H33	1.091643
C9	H32	1.091539
C9	H31	1.091720
C10	H34	1.093425
C10	H36	1.091695
C10	H35	1.090830
C11	H38	1.091607
C11	H37	1.093029
C11	H39	1.091638
C12	C13	1.338003
C12	H40	1.086537
C13	C14	1.458808
C13	H41	1.086745
C14	C16	1.352310
C14	C15	1.494364
C15	H43	1.082868
C15	H44	1.091256
C15	H42	1.091578
C16	C17	1.459183
C16	H45	1.083877
C18	H47	1.092066
C18	H46	1.089645
C18	C19	1.457341
C19	C20	1.200688
C20	H48	1.067704

Solvation input


CPCM Dielectric	-0.02671557Eh
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	-853.23341924	Eh
Nuclear Repulsion	1500.09145283	Eh
Electronic Energy	-2353.32487208	Eh
One Electron Energy	-4134.69107545	Eh
Two Electron Energy	1781.36620337	Eh
Potential Energy	-1702.38899783	Eh
Kinetic Energy	849.15557858	Eh
Virial Ratio	2.00480223
Dispersion correction	-0.020550839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.99314	32.57313	-1.42001
y	18.77611	-18.11324	0.66287
z	-5.34667	5.55738	0.21071
μ [Debye]			4.01912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23341924	Eh
Final Single Point Energy	-853.25397008
CPCM Dielectric	-0.02671557	Eh
Nuclear Repulsion	1500.09145283	Eh
Dispersion correction	-0.020550839	Eh

Report data

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