Rotenone_CONF17_gas

Title:	Rotenone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345547
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_CONF17_gas
O	0.797818	0.858130	-1.182989
O	-1.568269	2.292159	-1.340316
O	4.112530	-0.729031	1.572407
O	-0.757273	-2.851620	-1.843435
O	-4.531059	-1.390290	1.437058
O	-4.806213	1.128505	1.921012
C	-1.065479	-0.490490	-2.003254
C	-0.079882	0.636790	-2.273500
C	1.357950	-0.213124	-0.606634
C	-2.067968	-0.042438	-0.960955
C	-0.329299	-1.750386	-1.577030
C	-0.838215	1.928482	-2.481175
C	2.452461	-0.004330	0.208734
C	0.885454	-1.520884	-0.798340
C	3.162247	1.249039	0.604436
C	4.320157	0.685061	1.476670
C	3.071888	-1.082369	0.810298
C	-2.247461	1.304225	-0.703704
C	1.552083	-2.587180	-0.182953
C	-2.845484	-0.963450	-0.246832
C	2.651138	-2.396238	0.626055
C	5.675252	0.998984	0.906651
C	-3.162655	1.729167	0.261160
C	-3.754593	-0.564252	0.708610
C	-3.910032	0.813294	0.972936
C	6.069533	2.440109	1.026420
C	6.456612	0.082631	0.348448
C	-4.383715	-2.770547	1.240557
C	-4.981215	2.481869	2.244798
H	-1.579895	-0.723342	-2.941772
H	0.510468	0.410538	-3.171898
H	-0.156192	2.753591	-2.690315
H	-1.497697	1.807462	-3.350350
H	3.537302	1.802395	-0.259016
H	2.517911	1.926883	1.167144
H	4.262815	1.084913	2.494845
H	1.171100	-3.585955	-0.350054
H	-2.720348	-2.015281	-0.463938
H	3.159494	-3.222454	1.102064
H	-3.261563	2.792837	0.429556
H	5.347162	3.103413	0.544407
H	6.124068	2.745120	2.074442
H	7.041873	2.626354	0.574560
H	7.420235	0.354435	-0.061895
H	6.179552	-0.959400	0.284311
H	-4.638534	-3.075550	0.219944
H	-5.071749	-3.256809	1.928654
H	-3.367542	-3.115075	1.459990
H	-5.347573	3.068139	1.395724
H	-4.058357	2.942119	2.612521
H	-5.725867	2.516879	3.036644

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	1.417238
O1	C9	1.339223
O2	C12	1.402426
O2	C18	1.357420
O3	C17	1.337383
O3	C16	1.432456
O4	C11	1.211136
O5	C28	1.401939
O5	C24	1.347544
O6	C25	1.342142
O6	C29	1.402518
C7	C10	1.513976
C7	C11	1.520186
C7	H30	1.095290
C7	C8	1.521576
C8	H31	1.098555
C8	C12	1.512173
C9	C14	1.403652
C9	C13	1.380715
C10	C18	1.382714
C10	C20	1.400987
C11	C14	1.461046
C12	H32	1.090734
C12	H33	1.097737
C13	C17	1.381209
C13	C15	1.493757
C14	C19	1.400029
C15	H34	1.091979
C15	C16	1.555512
C15	H35	1.091459
C16	C22	1.503247
C16	H36	1.095377
C17	C21	1.391843
C18	C23	1.396108
C19	H37	1.081953
C19	C21	1.377997
C20	H38	1.081269
C20	C24	1.377936
C21	H39	1.080575
C22	C26	1.498881
C22	C27	1.327334
C23	C25	1.379863
C23	H40	1.081450
C24	C25	1.411263
C26	H42	1.092866
C26	H41	1.092762
C26	H43	1.088260
C27	H45	1.080141
C27	H44	1.082048
C28	H46	1.095267
C28	H48	1.095198
C28	H47	1.087805
C29	H50	1.094859
C29	H49	1.094923
C29	H51	1.087544

Total SCF energy

	Value	Units
Total Energy	-1341.11545128	Eh
Nuclear Repulsion	2795.95414936	Eh
Electronic Energy	-4137.06960065	Eh
One Electron Energy	-7386.67367860	Eh
Two Electron Energy	3249.60407795	Eh
Potential Energy	-2676.63405228	Eh
Kinetic Energy	1335.51860099	Eh
Virial Ratio	2.00419077
Dispersion correction	-0.025489009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25125	-8.57648	0.67476
y	9.42987	-8.01965	1.41021
z	5.12864	-5.21021	-0.08157
μ [Debye]			3.97907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.11545128	Eh
Final Single Point Energy	-1341.14094029
Nuclear Repulsion	2795.95414936	Eh
Dispersion correction	-0.025489009	Eh

Report data

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