Kinoprene_CONF66_gas

Title:	Kinoprene_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350327
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_CONF66_gas
O	3.578986	-1.460961	1.275981
O	3.216508	-2.101665	-0.835764
C	-4.300182	-0.193344	-0.278112
C	-3.497214	1.073617	-0.592911
C	-2.965035	1.834973	0.615595
C	-2.343829	3.184324	0.258911
C	-1.173411	3.148590	-0.726788
C	-3.493864	-1.222409	0.529374
C	-5.619444	0.110252	0.424596
C	-0.679940	4.565838	-0.999139
C	-0.030523	2.267426	-0.234307
C	-2.198545	-1.584199	-0.114527
C	-1.004841	-1.448297	0.468589
C	0.286534	-1.756605	-0.139360
C	0.288174	-2.281366	-1.540620
C	1.381799	-1.527668	0.611804
C	2.781927	-1.737420	0.224808
C	4.976372	-1.581985	1.067238
C	5.533355	-0.439732	0.354704
C	6.013918	0.504984	-0.205569
H	-4.542801	-0.657439	-1.241963
H	-2.660292	0.804794	-1.244399
H	-4.130733	1.742554	-1.186021
H	-3.774615	2.017020	1.328197
H	-2.232289	1.223059	1.148881
H	-2.005782	3.670073	1.181237
H	-3.126049	3.833184	-0.150524
H	-1.532869	2.737630	-1.677057
H	-4.104831	-2.126032	0.636779
H	-3.317089	-0.853583	1.543729
H	-5.464415	0.534775	1.417726
H	-6.217118	0.821117	-0.147657
H	-6.216117	-0.794696	0.550232
H	-0.292000	5.028059	-0.088462
H	-1.480708	5.204194	-1.376506
H	0.122927	4.572196	-1.737803
H	0.339639	2.610736	0.735107
H	-0.327852	1.224055	-0.123552
H	0.810419	2.287129	-0.929063
H	-2.263191	-1.966059	-1.129843
H	-0.971443	-1.062801	1.484074
H	-0.316428	-3.187869	-1.603027
H	1.283084	-2.504411	-1.904400
H	-0.164942	-1.549569	-2.212338
H	1.240063	-1.145144	1.615675
H	5.219537	-2.504482	0.534617
H	5.414326	-1.642497	2.064129
H	6.433083	1.337884	-0.716328

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	1.418065
O1	C17	1.347849
O2	C17	1.202642
C3	C9	1.525261
C3	H21	1.096931
C3	C8	1.536606
C3	C4	1.532660
C4	H23	1.095720
C4	C5	1.524259
C4	H22	1.094139
C5	C6	1.527700
C5	H24	1.093784
C5	H25	1.093503
C6	H27	1.095684
C6	H26	1.095862
C6	C7	1.530607
C7	H28	1.095951
C7	C10	1.525215
C7	C11	1.524854
C8	H29	1.096062
C8	H30	1.093708
C8	C12	1.491091
C9	H32	1.090879
C9	H31	1.091128
C9	H33	1.091208
C10	H36	1.090991
C10	H34	1.092464
C10	H35	1.091391
C11	H39	1.090989
C11	H37	1.092998
C11	H38	1.090548
C12	C13	1.335449
C12	H40	1.086675
C13	H41	1.086707
C13	C14	1.460241
C14	C16	1.347689
C14	C15	1.496298
C15	H43	1.082558
C15	H44	1.091809
C15	H42	1.091415
C16	C17	1.467692
C16	H45	1.083592
C18	H47	1.090531
C18	H46	1.092618
C18	C19	1.456941
C19	C20	1.198889
C20	H48	1.063154

Total SCF energy

	Value	Units
Total Energy	-853.22890249	Eh
Nuclear Repulsion	1523.29884762	Eh
Electronic Energy	-2376.52775011	Eh
One Electron Energy	-4180.76564028	Eh
Two Electron Energy	1804.23789017	Eh
Potential Energy	-1702.41903067	Eh
Kinetic Energy	849.19012818	Eh
Virial Ratio	2.00475603
Dispersion correction	-0.021880872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20765	31.37374	-0.83392
y	18.59081	-18.51632	0.07449
z	-3.06783	3.37718	0.30935
μ [Debye]			2.26870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22890249	Eh
Final Single Point Energy	-853.25078336
Nuclear Repulsion	1523.29884762	Eh
Dispersion correction	-0.021880872	Eh

Report data

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