Kinoprene_CONF65_water

Title:	Kinoprene_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349905
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_CONF65_water
O	3.559088	-1.558231	1.222029
O	3.176975	-1.721606	-0.974339
C	-4.314418	-0.188502	-0.260071
C	-3.493803	1.062462	-0.592712
C	-2.955814	1.836037	0.605468
C	-2.281752	3.152864	0.222539
C	-1.062816	3.045391	-0.696622
C	-3.515649	-1.231731	0.538116
C	-5.611618	0.142247	0.469410
C	-0.543918	4.436850	-1.041631
C	0.045531	2.200176	-0.079958
C	-2.229867	-1.597215	-0.118675
C	-1.032993	-1.473134	0.465180
C	0.252608	-1.746123	-0.167317
C	0.245703	-2.248162	-1.574857
C	1.354165	-1.505353	0.578005
C	2.745093	-1.616167	0.152975
C	4.961482	-1.600199	0.975177
C	5.450898	-0.349378	0.408518
C	5.861679	0.687748	-0.036470
H	-4.581723	-0.651342	-1.217033
H	-2.661910	0.773158	-1.242280
H	-4.119569	1.731611	-1.193458
H	-3.774483	2.066292	1.292807
H	-2.258666	1.213702	1.173581
H	-1.977108	3.672561	1.138062
H	-3.025596	3.798849	-0.256788
H	-1.371569	2.566548	-1.632452
H	-4.135546	-2.130202	0.632351
H	-3.329183	-0.873390	1.554016
H	-5.426600	0.552433	1.463596
H	-6.201595	0.873896	-0.085153
H	-6.227738	-0.749518	0.596973
H	-0.205492	4.963481	-0.145919
H	-1.318389	5.047860	-1.509276
H	0.299323	4.388275	-1.733102
H	0.371673	2.618073	0.876044
H	-0.273524	1.173256	0.101250
H	0.918087	2.155277	-0.734514
H	-2.304440	-1.961153	-1.139660
H	-0.990886	-1.101303	1.485178
H	1.224208	-2.549184	-1.929149
H	-0.136265	-1.477944	-2.248284
H	-0.425379	-3.103242	-1.663377
H	1.213129	-1.184630	1.603763
H	5.227936	-2.441434	0.331268
H	5.422219	-1.771968	1.947851
H	6.232035	1.604452	-0.439395

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	1.344924
O1	C18	1.424572
O2	C17	1.211807
C3	C9	1.524554
C3	H21	1.096106
C3	C8	1.537355
C3	C4	1.532635
C4	H23	1.095554
C4	C5	1.524298
C4	H22	1.094386
C5	C6	1.528080
C5	H24	1.093468
C5	H25	1.093649
C6	H27	1.095607
C6	H26	1.095936
C6	C7	1.530429
C7	H28	1.095626
C7	C11	1.524171
C7	C10	1.524613
C8	H29	1.095629
C8	H30	1.093266
C8	C12	1.489358
C9	H32	1.091294
C9	H31	1.091279
C9	H33	1.091385
C10	H36	1.091580
C10	H34	1.092782
C10	H35	1.091710
C11	H37	1.093136
C11	H38	1.090503
C11	H39	1.091702
C12	H40	1.086472
C12	C13	1.337457
C13	H41	1.086475
C13	C14	1.458542
C14	C15	1.494409
C14	C16	1.351630
C15	H43	1.092080
C15	H44	1.090573
C15	H42	1.083332
C16	C17	1.458633
C16	H45	1.083944
C18	H47	1.089898
C18	H46	1.092379
C18	C19	1.457801
C19	C20	1.200994
C20	H48	1.067641

Solvation input


CPCM Dielectric	-0.02688942Eh
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	-853.23300955	Eh
Nuclear Repulsion	1531.09348641	Eh
Electronic Energy	-2384.32649596	Eh
One Electron Energy	-4196.88488639	Eh
Two Electron Energy	1812.55839043	Eh
Potential Energy	-1702.39384979	Eh
Kinetic Energy	849.16084024	Eh
Virial Ratio	2.00479552
Dispersion correction	-0.022194546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65400	30.27357	-1.38043
y	17.68218	-17.83157	-0.14939
z	-2.70278	3.26853	0.56575
μ [Debye]			3.81098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23300955	Eh
Final Single Point Energy	-853.2552041
CPCM Dielectric	-0.02688942	Eh
Nuclear Repulsion	1531.09348641	Eh
Dispersion correction	-0.022194546	Eh

Report data

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