Kinoprene_CONF89_gas

Title:	Kinoprene_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350298
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_CONF89_gas
O	3.953494	-2.503920	1.628539
O	3.676933	-2.522076	-0.589988
C	-3.720042	-0.117409	0.028788
C	-2.888113	1.156530	0.179595
C	-3.419751	2.352512	-0.601700
C	-2.498074	3.562996	-0.512446
C	-3.019583	4.820660	-1.209848
C	-3.009775	-1.322449	0.664098
C	-5.116975	0.032274	0.621731
C	-2.091092	6.000490	-0.941353
C	-3.197526	4.614674	-2.710782
C	-1.700884	-1.637313	0.023255
C	-0.534608	-1.716965	0.668312
C	0.757203	-2.017611	0.056355
C	0.795878	-2.202991	-1.428261
C	1.818470	-2.105862	0.882297
C	3.209320	-2.391514	0.510329
C	5.337432	-2.757377	1.451713
C	6.081393	-1.557355	1.092715
C	6.718192	-0.578712	0.820531
H	-3.827363	-0.325390	-1.044051
H	-2.815096	1.412127	1.243704
H	-1.862750	0.956293	-0.147009
H	-3.551892	2.057715	-1.647458
H	-4.412623	2.635614	-0.238322
H	-1.516421	3.305816	-0.928069
H	-2.322708	3.793805	0.544003
H	-4.000677	5.058839	-0.781026
H	-3.664817	-2.196556	0.571441
H	-2.874957	-1.149839	1.736622
H	-5.065290	0.265621	1.687787
H	-5.683574	0.827516	0.138146
H	-5.694093	-0.887419	0.513732
H	-1.095961	5.816299	-1.352821
H	-1.975379	6.184235	0.127984
H	-2.468874	6.917863	-1.395256
H	-2.254553	4.318580	-3.177201
H	-3.934576	3.844655	-2.939007
H	-3.529562	5.532912	-3.197563
H	-1.734301	-1.806015	-1.049833
H	-0.525601	-1.545710	1.741054
H	0.144287	-3.029112	-1.719324
H	1.792078	-2.404407	-1.800982
H	0.416573	-1.308768	-1.926237
H	1.652122	-1.960303	1.943129
H	5.505576	-3.535191	0.702986
H	5.688482	-3.133078	2.413392
H	7.273059	0.291701	0.566180

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	1.347896
O1	C18	1.418024
O2	C17	1.202666
C3	C4	1.528977
C3	H21	1.098070
C3	C8	1.536301
C3	C9	1.524929
C4	C5	1.524281
C4	H22	1.096809
C4	H23	1.094593
C5	C6	1.524049
C5	H25	1.094525
C5	H24	1.094521
C6	C7	1.529725
C6	H27	1.095496
C6	H26	1.096598
C7	H28	1.096888
C7	C10	1.525183
C7	C11	1.525417
C8	H29	1.096234
C8	H30	1.094659
C8	C12	1.490978
C9	H31	1.092519
C9	H32	1.089632
C9	H33	1.091130
C10	H35	1.091161
C10	H36	1.091018
C10	H34	1.092482
C11	H37	1.092894
C11	H39	1.091038
C11	H38	1.090073
C12	C13	1.335156
C12	H40	1.086782
C13	H41	1.086363
C13	C14	1.460704
C14	C15	1.496645
C14	C16	1.347685
C15	H43	1.082545
C15	H42	1.091680
C15	H44	1.091553
C16	H45	1.083616
C16	C17	1.467795
C18	H47	1.090511
C18	H46	1.092639
C18	C19	1.456849
C19	C20	1.198891
C20	H48	1.063104

Total SCF energy

	Value	Units
Total Energy	-853.23095101	Eh
Nuclear Repulsion	1430.80912717	Eh
Electronic Energy	-2284.04007818	Eh
One Electron Energy	-3995.71159859	Eh
Two Electron Energy	1711.67152041	Eh
Potential Energy	-1702.42125813	Eh
Kinetic Energy	849.19030712	Eh
Virial Ratio	2.00475823
Dispersion correction	-0.018318276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.75957	38.86829	-0.89128
y	28.06714	-27.95234	0.11480
z	-9.03222	9.36413	0.33192
μ [Debye]			2.43501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23095101	Eh
Final Single Point Energy	-853.24926928
Nuclear Repulsion	1430.80912717	Eh
Dispersion correction	-0.018318276	Eh

Report data

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