Kinoprene_CONF81_water

Title:	Kinoprene_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349883
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_CONF81_water
O	3.903953	-2.498186	1.571856
O	3.642035	-2.272753	-0.635698
C	-3.739002	-0.124624	0.029085
C	-2.871909	1.122274	0.204960
C	-3.353091	2.341884	-0.572591
C	-2.397747	3.522493	-0.445901
C	-2.846862	4.795915	-1.164518
C	-3.070047	-1.359626	0.653068
C	-5.131270	0.057219	0.621289
C	-1.895971	5.945309	-0.850348
C	-2.956099	4.596507	-2.672203
C	-1.771359	-1.700745	0.009235
C	-0.602235	-1.775853	0.654498
C	0.686310	-2.065301	0.033212
C	0.705263	-2.316724	-1.440214
C	1.761555	-2.086316	0.852293
C	3.155256	-2.294710	0.473023
C	5.303204	-2.685024	1.384495
C	5.982529	-1.439303	1.052860
C	6.568288	-0.421604	0.800804
H	-3.845576	-0.314514	-1.046307
H	-2.805851	1.363815	1.272711
H	-1.849379	0.896658	-0.115115
H	-3.468310	2.062288	-1.624414
H	-4.345540	2.649172	-0.228197
H	-1.409319	3.233016	-0.823044
H	-2.259471	3.749211	0.617055
H	-3.839709	5.064477	-0.783955
H	-3.750086	-2.211024	0.536774
H	-2.934422	-1.206262	1.728053
H	-5.671628	0.880295	0.152849
H	-5.735644	-0.842349	0.491822
H	-5.075016	0.266233	1.692455
H	-2.219179	6.873443	-1.325502
H	-0.886822	5.727643	-1.209176
H	-1.830541	6.129992	0.223624
H	-3.698245	3.843395	-2.939256
H	-3.243294	5.523472	-3.172205
H	-1.998273	4.279776	-3.093543
H	-1.813367	-1.880172	-1.061609
H	-0.585277	-1.586970	1.724184
H	-0.018548	-3.091990	-1.694575
H	1.673828	-2.624972	-1.813392
H	0.403551	-1.417311	-1.980576
H	1.593893	-1.931319	1.911755
H	5.504514	-3.443500	0.625185
H	5.674685	-3.065632	2.335509
H	7.083883	0.485756	0.576925

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	1.345133
O1	C18	1.424049
O2	C17	1.211073
C3	C4	1.528901
C3	H21	1.097217
C3	C8	1.536908
C3	C9	1.523871
C4	H23	1.094951
C4	C5	1.524326
C4	H22	1.096721
C5	C6	1.523998
C5	H25	1.094526
C5	H24	1.094432
C6	C7	1.529614
C6	H27	1.095626
C6	H26	1.096824
C7	H28	1.096676
C7	C10	1.524468
C7	C11	1.524733
C8	H29	1.095836
C8	H30	1.094307
C8	C12	1.489118
C9	H33	1.092817
C9	H31	1.090356
C9	H32	1.091445
C10	H34	1.091635
C10	H36	1.091698
C10	H35	1.092940
C11	H39	1.093287
C11	H38	1.091672
C11	H37	1.090539
C12	H40	1.086584
C12	C13	1.337481
C13	H41	1.086367
C13	C14	1.459495
C14	C15	1.494843
C14	C16	1.351846
C15	H43	1.082773
C15	H42	1.090706
C15	H44	1.091771
C16	H45	1.083787
C16	C17	1.459341
C18	H47	1.089628
C18	H46	1.091954
C18	C19	1.457150
C19	C20	1.200982
C20	H48	1.067362

Solvation input


CPCM Dielectric	-0.02666588Eh
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	-853.23474053	Eh
Nuclear Repulsion	1435.79926109	Eh
Electronic Energy	-2289.03400162	Eh
One Electron Energy	-4006.18537269	Eh
Two Electron Energy	1717.15137107	Eh
Potential Energy	-1702.39517955	Eh
Kinetic Energy	849.16043903	Eh
Virial Ratio	2.00479803
Dispersion correction	-0.018412908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.80477	37.37545	-1.42932
y	27.26640	-27.34920	-0.08280
z	-8.57935	9.11426	0.53491
μ [Debye]			3.88483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23474053	Eh
Final Single Point Energy	-853.25315343
CPCM Dielectric	-0.02666588	Eh
Nuclear Repulsion	1435.79926109	Eh
Dispersion correction	-0.018412908	Eh

Report data

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