Kinoprene_CONF148_water

Title:	Kinoprene_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350038
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_CONF148_water
O	3.905504	-0.467816	0.516417
O	3.388847	-2.402604	-0.476414
C	-4.215644	-0.535946	0.106496
C	-3.660138	0.455358	-0.920413
C	-3.099934	1.754211	-0.350557
C	-2.566402	2.672319	-1.443699
C	-2.050554	4.027159	-0.956411
C	-3.164757	-0.970763	1.139084
C	-5.451375	-0.001696	0.821059
C	-0.866314	3.883893	-0.006816
C	-1.673387	4.906428	-2.143679
C	-1.937422	-1.544224	0.521574
C	-0.704714	-1.060318	0.711578
C	0.518057	-1.620089	0.145988
C	0.385839	-2.801429	-0.759881
C	1.676201	-1.012599	0.489770
C	3.028722	-1.402033	0.104405
C	5.284967	-0.704268	0.253496
C	5.840642	-1.725721	1.131565
C	6.313541	-2.547518	1.868735
H	-4.515810	-1.431821	-0.449029
H	-2.874427	-0.038364	-1.502437
H	-4.454644	0.691569	-1.636151
H	-3.872983	2.283367	0.216039
H	-2.302136	1.527596	0.361701
H	-3.360853	2.843321	-2.178574
H	-1.760662	2.161134	-1.984678
H	-2.864398	4.522105	-0.412965
H	-3.619974	-1.734350	1.779619
H	-2.903513	-0.133779	1.791834
H	-5.218881	0.866166	1.441033
H	-6.221419	0.298372	0.108208
H	-5.885687	-0.760407	1.474585
H	-0.045898	3.343103	-0.486094
H	-1.127620	3.344661	0.904512
H	-0.483409	4.860436	0.295396
H	-0.860996	4.456894	-2.720160
H	-2.517635	5.048673	-2.820805
H	-1.339313	5.894127	-1.820891
H	-2.089114	-2.409503	-0.117864
H	-0.580365	-0.191853	1.352653
H	-0.302449	-2.570785	-1.574310
H	-0.042659	-3.646467	-0.218024
H	1.325809	-3.119796	-1.192340
H	1.617602	-0.140737	1.130824
H	5.782430	0.248172	0.434055
H	5.451311	-0.969429	-0.792416
H	6.717985	-3.279541	2.531921

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	1.424063
O1	C17	1.345831
O2	C17	1.211686
C3	C4	1.531605
C3	H21	1.096038
C3	C9	1.524157
C3	C8	1.536121
C4	H23	1.095133
C4	H22	1.095379
C4	C5	1.524986
C5	H25	1.093228
C5	H24	1.094825
C5	C6	1.523988
C6	C7	1.529425
C6	H26	1.095644
C6	H27	1.096898
C7	H28	1.096653
C7	C11	1.524787
C7	C10	1.524690
C8	C12	1.488801
C8	H29	1.095706
C8	H30	1.093103
C9	H33	1.091497
C9	H32	1.091405
C9	H31	1.091607
C10	H36	1.091597
C10	H34	1.093272
C10	H35	1.090674
C11	H39	1.091488
C11	H38	1.091553
C11	H37	1.092882
C12	H40	1.086554
C12	C13	1.337847
C13	C14	1.458905
C13	H41	1.086587
C14	C16	1.352231
C14	C15	1.494538
C15	H44	1.082553
C15	H42	1.090977
C15	H43	1.091471
C16	H45	1.083756
C16	C17	1.459273
C18	H47	1.091747
C18	H46	1.089593
C18	C19	1.457102
C19	C20	1.201001
C20	H48	1.067356

Solvation input


CPCM Dielectric	-0.02659034Eh
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	-853.23409143	Eh
Nuclear Repulsion	1480.44717976	Eh
Electronic Energy	-2333.68127119	Eh
One Electron Energy	-4095.39329031	Eh
Two Electron Energy	1761.71201912	Eh
Potential Energy	-1702.39447637	Eh
Kinetic Energy	849.16038495	Eh
Virial Ratio	2.00479733
Dispersion correction	-0.019793539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.04825	34.65546	-1.39279
y	20.79974	-20.12317	0.67657
z	-5.99896	6.26463	0.26567
μ [Debye]			3.99328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23409143	Eh
Final Single Point Energy	-853.25388496
CPCM Dielectric	-0.02659034	Eh
Nuclear Repulsion	1480.44717976	Eh
Dispersion correction	-0.019793539	Eh

Report data

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