Kinoprene_CONF41_water

Title:	Kinoprene_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349949
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_CONF41_water
O	3.181067	-1.273256	1.165700
O	2.747502	-1.046974	-1.015633
C	-4.394509	0.039421	0.182469
C	-3.374057	1.080606	0.662673
C	-2.328536	1.487700	-0.380792
C	-1.014484	1.940977	0.245933
C	0.141624	2.113152	-0.738373
C	-3.877711	-1.400487	0.397322
C	-5.726896	0.198698	0.904569
C	-0.133703	3.204117	-1.766681
C	1.440840	2.393765	0.007454
C	-2.567001	-1.647425	-0.261702
C	-1.400914	-1.722640	0.390669
C	-0.093254	-1.710567	-0.253426
C	-0.039406	-1.871854	-1.739416
C	0.975879	-1.487130	0.544538
C	2.348001	-1.258869	0.109217
C	4.559486	-1.018894	0.913906
C	4.808745	0.382340	0.600707
C	5.018510	1.541257	0.364981
H	-4.567641	0.185288	-0.890129
H	-3.902139	1.978073	0.998001
H	-2.873323	0.687746	1.555151
H	-2.119524	0.653180	-1.054723
H	-2.745662	2.276139	-1.013616
H	-0.717815	1.197982	0.994666
H	-1.165363	2.877596	0.796423
H	0.264513	1.163750	-1.275084
H	-4.624265	-2.097138	0.004010
H	-3.797347	-1.582428	1.473136
H	-5.601578	0.098079	1.985296
H	-6.162693	1.180721	0.714142
H	-6.451581	-0.552471	0.585273
H	-1.012275	2.984750	-2.374863
H	0.709943	3.325490	-2.448797
H	-0.302935	4.167201	-1.277855
H	1.660395	1.612835	0.738792
H	2.288999	2.454232	-0.677131
H	1.386317	3.341956	0.548599
H	-2.582880	-1.682691	-1.346925
H	-1.403485	-1.666400	1.475570
H	-0.738582	-2.641636	-2.064270
H	0.946277	-2.139398	-2.101981
H	-0.336626	-0.942372	-2.231253
H	0.811325	-1.425983	1.614074
H	4.943720	-1.662891	0.120208
H	5.076363	-1.288826	1.834428
H	5.207616	2.568306	0.145774

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	1.424128
O1	C17	1.345497
O2	C17	1.212348
C3	C9	1.523828
C3	H21	1.096229
C3	C8	1.544855
C3	C4	1.534922
C4	H23	1.096171
C4	H22	1.093966
C4	C5	1.532207
C5	H24	1.092837
C5	H25	1.093662
C5	C6	1.524788
C6	H27	1.096840
C6	H26	1.095744
C6	C7	1.528100
C7	H28	1.097508
C7	C10	1.524279
C7	C11	1.524127
C8	H30	1.094046
C8	H29	1.094239
C8	C12	1.487700
C9	H32	1.091124
C9	H31	1.092611
C9	H33	1.091500
C10	H36	1.093216
C10	H35	1.091674
C10	H34	1.090824
C11	H38	1.091644
C11	H37	1.092205
C11	H39	1.093104
C12	C13	1.338284
C12	H40	1.085912
C13	H41	1.086361
C13	C14	1.457731
C14	C15	1.495687
C14	C16	1.352670
C15	H44	1.092786
C15	H43	1.083792
C15	H42	1.089468
C16	H45	1.083847
C16	C17	1.457507
C18	C19	1.457285
C18	H46	1.091936
C18	H47	1.089672
C19	C20	1.201106
C20	H48	1.067072

Solvation input


CPCM Dielectric	-0.02737044Eh
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	-853.23045614	Eh
Nuclear Repulsion	1594.53240148	Eh
Electronic Energy	-2447.76285762	Eh
One Electron Energy	-4323.99226909	Eh
Two Electron Energy	1876.22941147	Eh
Potential Energy	-1702.38981203	Eh
Kinetic Energy	849.15935588	Eh
Virial Ratio	2.00479427
Dispersion correction	-0.025535956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.89550	24.56379	-1.33171
y	13.60410	-13.85643	-0.25234
z	-3.10913	3.60003	0.49090
μ [Debye]			3.66417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23045614	Eh
Final Single Point Energy	-853.2559921
CPCM Dielectric	-0.02737044	Eh
Nuclear Repulsion	1594.53240148	Eh
Dispersion correction	-0.025535956	Eh

Report data

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