Kinoprene_CONF60_water

Title:	Kinoprene_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349915
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_CONF60_water
O	3.563889	-1.513539	1.366787
O	3.196827	-1.389710	-0.833017
C	-4.379467	0.019102	0.082925
C	-4.054974	1.367864	0.730935
C	-2.624073	1.883829	0.609310
C	-2.159902	2.095797	-0.827367
C	-0.858626	2.888310	-0.961810
C	-3.528867	-1.139171	0.637881
C	-5.861482	-0.284900	0.280445
C	0.324563	2.177106	-0.314731
C	-0.560909	3.173443	-2.429057
C	-2.207667	-1.303736	-0.029930
C	-1.028256	-1.372625	0.596950
C	0.262852	-1.501050	-0.067813
C	0.265510	-1.654859	-1.555017
C	1.360178	-1.441904	0.721038
C	2.754142	-1.451947	0.293374
C	4.966876	-1.488386	1.123985
C	5.428236	-0.170876	0.704829
C	5.818524	0.914244	0.371747
H	-4.196009	0.088938	-0.995473
H	-4.729222	2.117587	0.302694
H	-4.316243	1.303375	1.793206
H	-2.568828	2.840975	1.138849
H	-1.940193	1.215207	1.136474
H	-2.947687	2.624611	-1.376320
H	-2.037328	1.130733	-1.332552
H	-0.999215	3.848537	-0.450673
H	-4.083605	-2.070877	0.474820
H	-3.408042	-1.038075	1.720567
H	-6.153199	-1.202657	-0.232647
H	-6.099351	-0.408384	1.339884
H	-6.487312	0.522351	-0.104067
H	1.233566	2.776654	-0.394134
H	0.522048	1.222991	-0.809341
H	0.162232	1.973955	0.744566
H	-0.416909	2.243254	-2.985271
H	-1.377004	3.719446	-2.906117
H	0.346872	3.768295	-2.546575
H	-2.247748	-1.383084	-1.112504
H	-1.003731	-1.281363	1.679089
H	-0.110934	-0.744795	-2.028116
H	-0.405708	-2.461722	-1.850201
H	1.244971	-1.864750	-1.965066
H	1.210123	-1.354725	1.790837
H	5.256706	-2.243271	0.390050
H	5.430240	-1.758561	2.072444
H	6.167526	1.879190	0.078962

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	1.345994
O1	C18	1.424064
O2	C17	1.211858
C3	H21	1.096119
C3	C9	1.525713
C3	C8	1.540485
C3	C4	1.531134
C4	H22	1.095484
C4	C5	1.525939
C4	H23	1.095828
C5	H24	1.095259
C5	H25	1.092085
C5	C6	1.524607
C6	C7	1.529533
C6	H27	1.096168
C6	H26	1.096175
C7	C11	1.524057
C7	C10	1.524618
C7	H28	1.096842
C8	H29	1.096540
C8	H30	1.094088
C8	C12	1.489504
C9	H33	1.091406
C9	H31	1.091165
C9	H32	1.092813
C10	H34	1.091810
C10	H36	1.090748
C10	H35	1.092692
C11	H37	1.093326
C11	H39	1.091662
C11	H38	1.091658
C12	H40	1.086218
C12	C13	1.337436
C13	H41	1.086257
C13	C14	1.457862
C14	C15	1.495139
C14	C16	1.352741
C15	H44	1.082376
C15	H43	1.090273
C15	H42	1.092588
C16	H45	1.083783
C16	C17	1.458127
C18	H47	1.089622
C18	H46	1.092023
C18	C19	1.457524
C19	C20	1.200314
C20	H48	1.067074

Solvation input


CPCM Dielectric	-0.02732572Eh
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	-853.23176580	Eh
Nuclear Repulsion	1548.71305970	Eh
Electronic Energy	-2401.94482549	Eh
One Electron Energy	-4232.13316321	Eh
Two Electron Energy	1830.18833772	Eh
Potential Energy	-1702.39637403	Eh
Kinetic Energy	849.16460823	Eh
Virial Ratio	2.00478960
Dispersion correction	-0.023249146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.83781	30.41824	-1.41956
y	14.30397	-14.39791	-0.09394
z	-6.18064	6.77345	0.59281
μ [Debye]			3.91750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2317658	Eh
Final Single Point Energy	-853.25501494
CPCM Dielectric	-0.02732572	Eh
Nuclear Repulsion	1548.7130597	Eh
Dispersion correction	-0.023249146	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License