Rotenone_CONF18_water

Title:	Rotenone_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345535
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_CONF18_water
O	0.755814	0.859682	-1.366947
O	-1.582464	2.291816	-1.521178
O	3.800471	-0.694657	1.700083
O	-0.718549	-2.850315	-2.162048
O	-4.197439	-1.395210	1.594759
O	-4.453303	1.130009	2.074493
C	-1.095341	-0.490139	-2.189028
C	-0.112595	0.633425	-2.476200
C	1.272667	-0.207436	-0.742042
C	-2.022997	-0.047818	-1.076090
C	-0.339568	-1.746052	-1.812406
C	-0.876629	1.916173	-2.689837
C	2.290025	0.011601	0.165047
C	0.823546	-1.521932	-0.965759
C	2.930546	1.273701	0.643518
C	4.034252	0.722691	1.585109
C	2.852791	-1.062603	0.827974
C	-2.193775	1.302141	-0.815774
C	1.445629	-2.584412	-0.295352
C	-2.707540	-0.968869	-0.273103
C	2.466313	-2.382365	0.608154
C	5.423260	0.997600	1.079615
C	-3.010945	1.730440	0.232054
C	-3.516295	-0.564880	0.768175
C	-3.662846	0.811964	1.030087
C	5.836428	2.433062	1.191752
C	6.222999	0.055998	0.588246
C	-4.011940	-2.787180	1.429350
C	-4.578628	2.497214	2.420832
H	-1.656838	-0.690009	-3.105941
H	0.483499	0.406639	-3.365968
H	-0.209191	2.743531	-2.928902
H	-1.561423	1.778981	-3.532479
H	3.346842	1.870914	-0.168859
H	2.224641	1.907156	1.182490
H	3.931940	1.144698	2.588197
H	1.093954	-3.591116	-0.479725
H	-2.593479	-2.024902	-0.478937
H	2.932962	-3.205555	1.131059
H	-3.107488	2.794250	0.406221
H	5.831532	2.756921	2.235231
H	6.836952	2.591066	0.792776
H	5.152603	3.095359	0.656231
H	7.213330	0.309628	0.231282
H	5.939336	-0.985251	0.517558
H	-2.963518	-3.076442	1.541985
H	-4.372927	-3.136897	0.458472
H	-4.592648	-3.271421	2.211160
H	-5.037122	3.081560	1.619403
H	-3.613434	2.941332	2.676887
H	-5.224123	2.536253	3.294921

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	1.426804
O1	C9	1.340293
O2	C12	1.416007
O2	C18	1.360424
O3	C17	1.339424
O3	C16	1.441093
O4	C11	1.218718
O5	C28	1.413984
O5	C24	1.355229
O6	C25	1.347872
O6	C29	1.415947
C7	C10	1.514868
C7	C11	1.513392
C7	H30	1.093598
C7	C8	1.520083
C8	H31	1.094736
C8	C12	1.508254
C9	C14	1.407003
C9	C13	1.380509
C10	C18	1.385395
C10	C20	1.400615
C11	C14	1.455979
C12	H32	1.089563
C12	H33	1.094445
C13	C17	1.382061
C13	C15	1.494021
C14	C19	1.401890
C15	H34	1.090836
C15	C16	1.551893
C15	H35	1.090898
C16	C22	1.503477
C16	H36	1.093043
C17	C21	1.392644
C18	C23	1.396120
C19	H37	1.082184
C19	C21	1.378021
C20	H38	1.081935
C20	C24	1.378968
C21	H39	1.081126
C22	C26	1.497943
C22	C27	1.329526
C23	C25	1.380373
C23	H40	1.082288
C24	C25	1.409175
C26	H41	1.092592
C26	H43	1.092262
C26	H42	1.088667
C27	H45	1.081509
C27	H44	1.082824
C28	H47	1.093260
C28	H46	1.093411
C28	H48	1.087630
C29	H50	1.092888
C29	H49	1.092687
C29	H51	1.087299

Solvation input


CPCM Dielectric	-0.04760057Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1341.13426983	Eh
Nuclear Repulsion	2818.63511466	Eh
Electronic Energy	-4159.76938449	Eh
One Electron Energy	-7433.22322063	Eh
Two Electron Energy	3273.45383614	Eh
Potential Energy	-2676.56015119	Eh
Kinetic Energy	1335.42588137	Eh
Virial Ratio	2.00427458
Dispersion correction	-0.025918876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46901	-8.43119	1.03782
y	9.36138	-7.12422	2.23715
z	6.84370	-7.11257	-0.26887
μ [Debye]			6.30561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13426983	Eh
Final Single Point Energy	-1341.1601887
CPCM Dielectric	-0.04760057	Eh
Nuclear Repulsion	2818.63511466	Eh
Dispersion correction	-0.025918876	Eh

Report data

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