Rotenone_CONF19_gas

Title:	Rotenone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345546
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_CONF19_gas
O	0.804303	0.868378	-1.176298
O	-1.567828	2.295141	-1.362824
O	4.086262	-0.713937	1.620871
O	-0.726213	-2.845217	-1.870154
O	-4.512228	-1.403265	1.413283
O	-4.806219	1.114340	1.892013
C	-1.044418	-0.484797	-2.020156
C	-0.059533	0.646007	-2.277659
C	1.360273	-0.202326	-0.594587
C	-2.054469	-0.042305	-0.982827
C	-0.307857	-1.743394	-1.591698
C	-0.819986	1.935163	-2.493487
C	2.443012	0.007731	0.235921
C	0.895079	-1.511467	-0.795590
C	3.136519	1.262696	0.655085
C	4.315642	0.694002	1.494261
C	3.056991	-1.069859	0.844075
C	-2.243005	1.303505	-0.727713
C	1.555544	-2.576960	-0.172397
C	-2.827067	-0.967416	-0.268851
C	2.642729	-2.384498	0.652273
C	5.652072	0.973423	0.863477
C	-3.163375	1.723803	0.234302
C	-3.740364	-0.572922	0.684547
C	-3.905926	0.803867	0.946019
C	6.090198	2.403200	0.965842
C	6.380779	0.037737	0.267650
C	-4.358765	-2.782640	1.215103
C	-4.993674	2.467164	2.211135
H	-1.550986	-0.715596	-2.963398
H	0.542148	0.423119	-3.169381
H	-0.138143	2.763063	-2.691938
H	-1.466601	1.812916	-3.371994
H	3.488976	1.849258	-0.195288
H	2.485768	1.909716	1.246537
H	4.306935	1.110602	2.506784
H	1.179832	-3.576418	-0.347153
H	-2.694242	-2.018706	-0.483894
H	3.146793	-3.209947	1.134196
H	-3.269569	2.787006	0.401233
H	7.044214	2.564656	0.467833
H	5.363597	3.087028	0.520206
H	6.202876	2.703678	2.010521
H	7.330084	0.284347	-0.189227
H	6.073646	-0.996567	0.215921
H	-4.609437	-3.087035	0.193356
H	-5.046738	-3.272522	1.900616
H	-3.341905	-3.123414	1.436879
H	-5.740694	2.498082	3.000976
H	-5.362826	3.047568	1.359305
H	-4.075805	2.936393	2.579893

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	1.417271
O1	C9	1.339365
O2	C12	1.402587
O2	C18	1.357414
O3	C17	1.337719
O3	C16	1.432109
O4	C11	1.211022
O5	C28	1.401963
O5	C24	1.347702
O6	C25	1.342321
O6	C29	1.402537
C7	C10	1.513953
C7	C11	1.519923
C7	H30	1.095256
C7	C8	1.521520
C8	H31	1.098575
C8	C12	1.512215
C9	C13	1.380649
C9	C14	1.403801
C10	C18	1.382691
C10	C20	1.400892
C11	C14	1.461038
C12	H32	1.090739
C12	H33	1.097647
C13	C17	1.381312
C13	C15	1.493850
C14	C19	1.399950
C15	H34	1.091520
C15	C16	1.554979
C15	H35	1.091754
C16	C22	1.503998
C16	H36	1.094913
C17	C21	1.391645
C18	C23	1.396139
C19	H37	1.081950
C19	C21	1.378076
C20	H38	1.081248
C20	C24	1.377935
C21	H39	1.080600
C22	C26	1.498898
C22	C27	1.327227
C23	C25	1.379929
C23	H40	1.081454
C24	C25	1.411144
C26	H43	1.092858
C26	H42	1.092777
C26	H41	1.088222
C27	H44	1.082004
C27	H45	1.080181
C28	H46	1.095198
C28	H48	1.095133
C28	H47	1.087759
C29	H51	1.094825
C29	H50	1.094877
C29	H49	1.087586

Total SCF energy

	Value	Units
Total Energy	-1341.11538322	Eh
Nuclear Repulsion	2798.96361775	Eh
Electronic Energy	-4140.07900097	Eh
One Electron Energy	-7392.69382901	Eh
Two Electron Energy	3252.61482805	Eh
Potential Energy	-2676.63513564	Eh
Kinetic Energy	1335.51975242	Eh
Virial Ratio	2.00418985
Dispersion correction	-0.025559288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23119	-8.54938	0.68180
y	9.27096	-7.85814	1.41282
z	4.91014	-4.98920	-0.07906
μ [Debye]			3.99245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.11538322	Eh
Final Single Point Energy	-1341.14094251
Nuclear Repulsion	2798.96361775	Eh
Dispersion correction	-0.025559288	Eh

Report data

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