Kinoprene_CONF25_water

Title:	Kinoprene_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349999
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_CONF25_water
O	3.494256	-1.719601	1.275711
O	3.095677	-1.516554	-0.913232
C	-4.418860	-0.182453	0.115849
C	-3.736784	1.160960	0.398516
C	-2.617802	1.551746	-0.560991
C	-1.986216	2.891972	-0.205292
C	-0.771992	3.268524	-1.056972
C	-3.606524	-1.390985	0.615632
C	-5.800626	-0.215783	0.760886
C	-0.375857	4.718649	-0.804579
C	0.415133	2.345395	-0.796806
C	-2.295992	-1.576656	-0.063856
C	-1.111956	-1.627674	0.557449
C	0.177629	-1.720408	-0.117820
C	0.172559	-1.855664	-1.606996
C	1.281039	-1.647192	0.661281
C	2.670055	-1.623485	0.216639
C	4.894044	-1.678971	1.015194
C	5.341393	-0.347144	0.627909
C	5.719831	0.753411	0.331460
H	-4.547026	-0.285804	-0.968536
H	-4.497380	1.948856	0.371103
H	-3.354774	1.154606	1.426451
H	-1.849293	0.779173	-0.569820
H	-3.014419	1.596576	-1.581021
H	-1.684033	2.883898	0.849206
H	-2.745379	3.676870	-0.293996
H	-1.054641	3.173340	-2.112412
H	-4.208199	-2.289849	0.437221
H	-3.467103	-1.314624	1.698233
H	-6.311236	-1.161937	0.572813
H	-5.730338	-0.088571	1.843888
H	-6.434336	0.584839	0.376587
H	0.479361	5.013484	-1.415621
H	-0.100391	4.873127	0.241836
H	-1.195618	5.402385	-1.033004
H	0.713320	2.383176	0.254322
H	0.196484	1.303688	-1.038319
H	1.280989	2.638275	-1.393567
H	-2.341284	-1.658346	-1.146119
H	-1.082997	-1.532632	1.639138
H	-0.511225	-2.648553	-1.911012
H	1.147541	-2.076092	-2.023054
H	-0.190293	-0.933333	-2.066671
H	1.140802	-1.580068	1.733887
H	5.176950	-2.408433	0.253292
H	5.371867	-1.977212	1.947908
H	6.057739	1.732927	0.075626

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	1.424404
O1	C17	1.345429
O2	C17	1.212104
C3	H21	1.096813
C3	C8	1.539553
C3	C9	1.525274
C3	C4	1.532934
C4	H23	1.096641
C4	H22	1.095462
C4	C5	1.524955
C5	H24	1.089749
C5	H25	1.095343
C5	C6	1.523689
C6	C7	1.530193
C6	H27	1.095565
C6	H26	1.096971
C7	C11	1.526145
C7	C10	1.524299
C7	H28	1.096770
C8	H30	1.094209
C8	H29	1.096266
C8	C12	1.487841
C9	H33	1.090995
C9	H31	1.091468
C9	H32	1.092711
C10	H34	1.091649
C10	H35	1.093037
C10	H36	1.091641
C11	H37	1.093258
C11	H38	1.091462
C11	H39	1.091608
C12	H40	1.086286
C12	C13	1.338120
C13	H41	1.086242
C13	C14	1.458635
C14	C15	1.495314
C14	C16	1.352728
C15	H42	1.090257
C15	H43	1.082720
C15	H44	1.092546
C16	H45	1.083815
C16	C17	1.458641
C18	H46	1.092083
C18	H47	1.089595
C18	C19	1.457352
C19	C20	1.200966
C20	H48	1.067279

Solvation input


CPCM Dielectric	-0.02731689Eh
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	-853.23204817	Eh
Nuclear Repulsion	1522.70057978	Eh
Electronic Energy	-2375.93262796	Eh
One Electron Energy	-4180.15778490	Eh
Two Electron Energy	1804.22515695	Eh
Potential Energy	-1702.38905798	Eh
Kinetic Energy	849.15700981	Eh
Virial Ratio	2.00479892
Dispersion correction	-0.021372201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.60747	29.19246	-1.41502
y	17.81377	-18.00603	-0.19227
z	-3.87367	4.37364	0.49997
μ [Debye]			3.84577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23204817	Eh
Final Single Point Energy	-853.25342038
CPCM Dielectric	-0.02731689	Eh
Nuclear Repulsion	1522.70057978	Eh
Dispersion correction	-0.021372201	Eh

Report data

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