Kinoprene_CONF206_gas

Title:	Kinoprene_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350438
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_CONF206_gas
O	4.049282	-0.666493	0.675511
O	3.483649	-2.307366	-0.733447
C	-4.083519	-0.516148	-0.015222
C	-3.508731	0.533113	-0.972392
C	-3.043670	1.834487	-0.327936
C	-2.512964	2.824108	-1.358912
C	-1.982702	4.137936	-0.781486
C	-3.062470	-0.985070	1.031530
C	-5.363516	-0.046831	0.668812
C	-1.315066	4.966523	-1.874416
C	-3.076848	4.949887	-0.095053
C	-1.823464	-1.550428	0.425642
C	-0.587765	-1.101874	0.660723
C	0.639072	-1.644200	0.082796
C	0.509247	-2.782705	-0.879366
C	1.799420	-1.076621	0.467834
C	3.153595	-1.452647	0.045416
C	5.420101	-0.939670	0.435572
C	5.900197	-2.072208	1.217214
C	6.318918	-2.980801	1.878157
H	-4.342143	-1.389083	-0.627244
H	-2.669311	0.093279	-1.520406
H	-4.268575	0.763031	-1.726818
H	-3.867924	2.285717	0.230436
H	-2.253989	1.629611	0.402337
H	-3.299792	3.048709	-2.089132
H	-1.709741	2.339138	-1.924231
H	-1.220709	3.891478	-0.031868
H	-3.537561	-1.757157	1.647670
H	-2.811914	-0.166787	1.712233
H	-5.181150	0.788358	1.346775
H	-6.105550	0.277920	-0.061979
H	-5.811599	-0.849083	1.257205
H	-2.032395	5.237001	-2.652721
H	-0.502173	4.417803	-2.352482
H	-0.898592	5.892986	-1.476206
H	-3.873338	5.201654	-0.799517
H	-3.530741	4.413912	0.738663
H	-2.681941	5.886682	0.300927
H	-1.971804	-2.384593	-0.254976
H	-0.463891	-0.266700	1.344673
H	0.021634	-3.629639	-0.392975
H	1.463414	-3.115830	-1.267341
H	-0.122972	-2.491893	-1.720425
H	1.755500	-0.259295	1.177877
H	5.953718	-0.036320	0.733186
H	5.611910	-1.112560	-0.625973
H	6.679094	-3.797212	2.456205

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	1.418218
O1	C17	1.348078
O2	C17	1.202542
C3	C9	1.525304
C3	C8	1.535617
C3	C4	1.532157
C3	H21	1.097029
C4	H22	1.094714
C4	H23	1.095164
C4	C5	1.524854
C5	H25	1.094929
C5	H24	1.093061
C5	C6	1.524438
C6	C7	1.529949
C6	H26	1.096707
C6	H27	1.095422
C7	C11	1.525651
C7	H28	1.096951
C7	C10	1.525382
C8	C12	1.490592
C8	H29	1.096111
C8	H30	1.093491
C9	H31	1.091069
C9	H33	1.091143
C9	H32	1.090932
C10	H36	1.091034
C10	H35	1.091071
C10	H34	1.092464
C11	H39	1.091025
C11	H38	1.090124
C11	H37	1.092727
C12	C13	1.335446
C12	H40	1.086774
C13	H41	1.086576
C13	C14	1.460564
C14	C15	1.496263
C14	C16	1.347890
C15	H42	1.091623
C15	H43	1.082558
C15	H44	1.091628
C16	H45	1.083564
C16	C17	1.467523
C18	H46	1.090579
C18	C19	1.457429
C18	H47	1.092501
C19	C20	1.199047
C20	H48	1.063199

Total SCF energy

	Value	Units
Total Energy	-853.23014841	Eh
Nuclear Repulsion	1463.78014598	Eh
Electronic Energy	-2317.01029439	Eh
One Electron Energy	-4061.61603758	Eh
Two Electron Energy	1744.60574318	Eh
Potential Energy	-1702.41891063	Eh
Kinetic Energy	849.18876222	Eh
Virial Ratio	2.00475911
Dispersion correction	-0.019297235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.88951	38.09549	-0.79402
y	23.06856	-22.71602	0.35254
z	-5.81047	6.06566	0.25518
μ [Debye]			2.30151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23014841	Eh
Final Single Point Energy	-853.24944565
Nuclear Repulsion	1463.78014598	Eh
Dispersion correction	-0.019297235	Eh

Report data

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