Rotenone_CONF22_gas

Title:	Rotenone_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345545
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Rotenone_CONF22_gas
O	0.774432	0.822997	-1.246079
O	-1.583931	2.277911	-1.314178
O	4.195240	-0.789197	1.361744
O	-0.838802	-2.873539	-1.834471
O	-4.498233	-1.374005	1.554553
O	-4.742688	1.148441	2.036738
C	-1.131707	-0.510130	-1.990880
C	-0.146977	0.607808	-2.300725
C	1.346135	-0.251483	-0.687687
C	-2.094012	-0.051072	-0.916263
C	-0.391381	-1.775398	-1.588097
C	-0.899736	1.906978	-2.480932
C	2.474056	-0.050302	0.082903
C	0.854555	-1.555118	-0.857258
C	3.237921	1.191222	0.411098
C	4.305767	0.638814	1.394959
C	3.113586	-1.133943	0.654263
C	-2.253582	1.297503	-0.656099
C	1.538759	-2.626379	-0.270491
C	-2.857673	-0.964151	-0.177523
C	2.673504	-2.444011	0.490120
C	5.699063	1.088272	1.067780
C	-3.138032	1.731843	0.333025
C	-3.736273	-0.555679	0.802290
C	-3.873708	0.823737	1.066740
C	5.937253	2.548846	1.304958
C	6.635224	0.269022	0.605242
C	-4.380248	-2.755267	1.344297
C	-4.901410	2.503644	2.360605
H	-1.681641	-0.741235	-2.909511
H	0.405428	0.374770	-3.221212
H	-0.216920	2.724831	-2.714415
H	-1.591409	1.793760	-3.325780
H	3.695923	1.630326	-0.479369
H	2.621517	1.962339	0.874078
H	4.062469	0.954433	2.417253
H	1.142304	-3.622191	-0.418001
H	-2.746903	-2.017366	-0.395755
H	3.195110	-3.274247	0.944337
H	-3.224064	2.796586	0.501879
H	5.753480	2.814005	2.349010
H	6.961027	2.829619	1.065329
H	5.272604	3.171771	0.700939
H	7.625673	0.637634	0.372892
H	6.460016	-0.785435	0.450327
H	-5.060519	-3.234672	2.044790
H	-3.365609	-3.119645	1.537033
H	-4.664419	-3.047128	0.327697
H	-5.625941	2.545397	3.170729
H	-5.285411	3.089666	1.519167
H	-3.967060	2.959500	2.704051

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	C8	1.416891
O1	C9	1.339087
O2	C12	1.402508
O2	C18	1.357461
O3	C17	1.337668
O3	C16	1.432667
O4	C11	1.211115
O5	C28	1.402146
O5	C24	1.347642
O6	C25	1.342183
O6	C29	1.402376
C7	C10	1.513792
C7	C11	1.520270
C7	H30	1.095317
C7	C8	1.521671
C8	H31	1.098524
C8	C12	1.512271
C9	C13	1.380757
C9	C14	1.403520
C10	C18	1.382679
C10	C20	1.400938
C11	C14	1.461166
C12	H32	1.090704
C12	H33	1.097724
C13	C17	1.381929
C13	C15	1.494183
C14	C19	1.400011
C15	H34	1.093394
C15	H35	1.090379
C15	C16	1.553522
C16	C22	1.500111
C16	H36	1.097221
C17	C21	1.391723
C18	C23	1.396162
C19	H37	1.081932
C19	C21	1.378199
C20	H38	1.081276
C20	C24	1.377977
C21	H39	1.080591
C22	C26	1.498754
C22	C27	1.327219
C23	C25	1.379932
C23	H40	1.081476
C24	C25	1.411244
C26	H42	1.088287
C26	H41	1.092761
C26	H43	1.092993
C27	H45	1.080082
C27	H44	1.082058
C28	H48	1.095176
C28	H47	1.095176
C28	H46	1.087791
C29	H51	1.094883
C29	H50	1.094941
C29	H49	1.087653

Total SCF energy

	Value	Units
Total Energy	-1341.11583322	Eh
Nuclear Repulsion	2790.18149426	Eh
Electronic Energy	-4131.29732748	Eh
One Electron Energy	-7375.10203435	Eh
Two Electron Energy	3243.80470687	Eh
Potential Energy	-2676.63343929	Eh
Kinetic Energy	1335.51760607	Eh
Virial Ratio	2.00419180
Dispersion correction	-0.025343674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11715	-8.49967	0.61748
y	9.93550	-8.53764	1.39786
z	6.19637	-6.27879	-0.08241
μ [Debye]			3.88994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.11583322	Eh
Final Single Point Energy	-1341.1411769
Nuclear Repulsion	2790.18149426	Eh
Dispersion correction	-0.025343674	Eh

Report data

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