Kinoprene_CONF755_water

Title:	Kinoprene_CONF755_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349886
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_CONF755_water
O	4.137101	-1.720798	1.217766
O	3.493537	-3.032099	-0.473489
C	-3.238191	0.459539	-0.637200
C	-4.351251	1.424052	-0.223827
C	-4.037539	2.351940	0.948234
C	-2.772578	3.191935	0.787677
C	-2.720375	4.088663	-0.450588
C	-2.818883	-0.448830	0.531581
C	-3.680523	-0.354411	-1.848323
C	-3.878207	5.078889	-0.487534
C	-1.386431	4.825258	-0.506671
C	-1.697838	-1.365077	0.172130
C	-0.432414	-1.163140	0.556356
C	0.710675	-1.985815	0.174032
C	0.453619	-3.179849	-0.688463
C	1.916699	-1.598742	0.646127
C	3.211926	-2.214922	0.375121
C	5.474947	-2.183310	1.062862
C	6.121167	-1.594159	-0.102744
C	6.675350	-1.092116	-1.042640
H	-2.358463	1.044985	-0.928262
H	-4.620609	2.025452	-1.098288
H	-5.246718	0.841491	0.019938
H	-4.898589	3.007761	1.104383
H	-3.950586	1.769917	1.869906
H	-1.897860	2.532753	0.780045
H	-2.658487	3.822356	1.676916
H	-2.786465	3.455283	-1.342689
H	-3.688621	-1.037056	0.844392
H	-2.521162	0.164013	1.384996
H	-4.518648	-1.008843	-1.596182
H	-4.006373	0.300740	-2.658179
H	-2.879132	-0.980391	-2.243208
H	-3.879914	5.712119	0.403672
H	-4.847497	4.580695	-0.538993
H	-3.807192	5.736010	-1.356400
H	-1.307874	5.444952	-1.401900
H	-1.263702	5.480833	0.359229
H	-0.545444	4.129078	-0.513698
H	-1.942235	-2.212254	-0.460400
H	-0.213291	-0.307847	1.190097
H	-0.320595	-3.803979	-0.240252
H	1.331789	-3.793408	-0.845980
H	0.078130	-2.868296	-1.664898
H	1.950726	-0.736825	1.302336
H	5.517381	-3.273183	1.014477
H	5.996191	-1.874648	1.968495
H	7.146633	-0.641849	-1.887693

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	1.423989
O1	C17	1.345421
O2	C17	1.211289
C3	H21	1.096077
C3	C9	1.524792
C3	C8	1.538507
C3	C4	1.529727
C4	H23	1.095746
C4	C5	1.527455
C4	H22	1.094951
C5	H25	1.093522
C5	H24	1.093568
C5	C6	1.526924
C6	H26	1.095313
C6	C7	1.529754
C6	H27	1.095990
C7	C10	1.523971
C7	H28	1.096076
C7	C11	1.524836
C8	H29	1.095584
C8	H30	1.092031
C8	C12	1.491796
C9	H32	1.091452
C9	H31	1.092845
C9	H33	1.090877
C10	H36	1.091686
C10	H35	1.091040
C10	H34	1.093266
C11	H39	1.091776
C11	H37	1.091617
C11	H38	1.092988
C12	C13	1.337799
C12	H40	1.085142
C13	H41	1.086816
C13	C14	1.459321
C14	C16	1.351737
C14	C15	1.495223
C15	H43	1.082797
C15	H44	1.091551
C15	H42	1.090797
C16	H45	1.083821
C16	C17	1.459704
C18	H47	1.089559
C18	H46	1.091771
C18	C19	1.457167
C19	C20	1.201071
C20	H48	1.067222

Solvation input


CPCM Dielectric	-0.02672399Eh
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	-853.23233661	Eh
Nuclear Repulsion	1462.00688732	Eh
Electronic Energy	-2315.23922394	Eh
One Electron Energy	-4058.34387850	Eh
Two Electron Energy	1743.10465456	Eh
Potential Energy	-1702.38494549	Eh
Kinetic Energy	849.15260887	Eh
Virial Ratio	2.00480447
Dispersion correction	-0.019983872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.62398	38.37364	-1.25034
y	25.49013	-24.93027	0.55986
z	-4.37517	4.94100	0.56583
μ [Debye]			3.76750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23233661	Eh
Final Single Point Energy	-853.25232049
CPCM Dielectric	-0.02672399	Eh
Nuclear Repulsion	1462.00688732	Eh
Dispersion correction	-0.019983872	Eh

Report data

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