Kinoprene_CONF96_water

Title:	Kinoprene_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349875
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_CONF96_water
O	4.929750	-2.874879	-0.395066
O	4.029554	-3.101042	1.637590
C	-2.264630	0.964209	-0.215300
C	-3.342285	1.633460	-1.069918
C	-4.139353	2.717514	-0.352708
C	-5.280320	3.263810	-1.203195
C	-6.198677	4.253943	-0.484644
C	-1.668069	-0.230731	-0.975260
C	-1.172832	1.939888	0.207713
C	-5.459494	5.513301	-0.045921
C	-7.385393	4.618188	-1.370248
C	-0.711805	-1.020698	-0.151257
C	0.566041	-1.244241	-0.477732
C	1.525219	-1.986554	0.334638
C	1.045095	-2.553584	1.631801
C	2.779617	-2.098692	-0.157151
C	3.922516	-2.738734	0.486565
C	6.139265	-3.456218	0.081619
C	6.879094	-2.549605	0.950204
C	7.510598	-1.802389	1.646795
H	-2.747469	0.574426	0.689529
H	-2.876797	2.053999	-1.969190
H	-4.036934	0.862622	-1.420962
H	-4.549207	2.306357	0.577046
H	-3.474567	3.532999	-0.057872
H	-5.885798	2.423268	-1.560120
H	-4.870550	3.743068	-2.100621
H	-6.587100	3.757508	0.412941
H	-1.182770	0.117716	-1.891800
H	-2.489882	-0.888330	-1.280304
H	-0.657093	2.349189	-0.664944
H	-1.574143	2.777929	0.778082
H	-0.421981	1.457120	0.835226
H	-5.017196	6.024387	-0.905145
H	-4.655981	5.299077	0.659615
H	-6.136651	6.217661	0.441153
H	-8.075859	5.290225	-0.857119
H	-7.054611	5.121893	-2.282000
H	-7.948996	3.732293	-1.669350
H	-1.112306	-1.418082	0.777361
H	0.945021	-0.832418	-1.408921
H	1.766401	-3.203547	2.111367
H	0.128055	-3.122646	1.475666
H	0.799957	-1.748217	2.327340
H	2.981946	-1.672976	-1.133153
H	6.726677	-3.674863	-0.809605
H	5.950422	-4.403034	0.591793
H	8.066889	-1.137710	2.269326

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	1.424117
O1	C17	1.345485
O2	C17	1.211438
C3	C8	1.536654
C3	H21	1.097169
C3	C4	1.529578
C3	C9	1.524110
C4	H22	1.096459
C4	H23	1.095427
C4	C5	1.524756
C5	H25	1.092650
C5	H24	1.096117
C5	C6	1.524327
C6	H26	1.095678
C6	H27	1.096801
C6	C7	1.529725
C7	H28	1.096804
C7	C10	1.524747
C7	C11	1.524882
C8	H29	1.094064
C8	H30	1.095840
C8	C12	1.489117
C9	H33	1.091153
C9	H31	1.093181
C9	H32	1.090268
C10	H36	1.091744
C10	H35	1.090553
C10	H34	1.093207
C11	H37	1.091640
C11	H38	1.092899
C11	H39	1.091751
C12	C13	1.337702
C12	H40	1.086576
C13	C14	1.459793
C13	H41	1.086433
C14	C16	1.352015
C14	C15	1.494883
C15	H42	1.082921
C15	H43	1.090492
C15	H44	1.092009
C16	C17	1.459535
C16	H45	1.083859
C18	H47	1.091971
C18	H46	1.089559
C18	C19	1.457304
C19	C20	1.200986
C20	H48	1.067147

Solvation input


CPCM Dielectric	-0.02682788Eh
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	-853.23499588	Eh
Nuclear Repulsion	1393.78980450	Eh
Electronic Energy	-2247.02480037	Eh
One Electron Energy	-3922.06862086	Eh
Two Electron Energy	1675.04382049	Eh
Potential Energy	-1702.38665967	Eh
Kinetic Energy	849.15166380	Eh
Virial Ratio	2.00480872
Dispersion correction	-0.018196160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.68879	49.51190	-1.17689
y	32.97392	-32.59432	0.37960
z	-5.65091	4.84370	-0.80721
μ [Debye]			3.75358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23499588	Eh
Final Single Point Energy	-853.25319204
CPCM Dielectric	-0.02682788	Eh
Nuclear Repulsion	1393.7898045	Eh
Dispersion correction	-0.018196160	Eh

Report data

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