Rotenone_0a

Title:	Rotenone_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285171
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C23H23O6
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
Rotenone_0a
C	-4.935934	-3.100365	-1.554521
O	-4.794933	-1.692737	-1.560678
C	-3.910166	-1.138763	-0.726352
C	-3.102741	-1.836847	0.144679
C	-2.208534	-1.163906	0.979162
O	-1.461123	-1.957645	1.800771
C	-0.840096	-1.315781	2.884335
C	-0.117054	-0.063854	2.440612
H	0.417263	0.384872	3.282471
O	0.866358	-0.490065	1.484567
C	1.374942	0.386404	0.638032
C	2.469042	0.013123	-0.102954
C	3.250736	-1.263005	-0.157439
C	4.334120	-0.940803	-1.217482
H	4.177773	-1.510878	-2.130934
O	4.095984	0.467618	-1.601217
C	3.052493	0.930822	-0.964185
C	2.582144	2.256958	-1.134115
C	1.488998	2.614976	-0.421712
C	0.830186	1.704946	0.466646
C	-0.368800	1.981724	1.093428
O	-0.978009	3.137076	1.065158
C	-1.109727	0.925268	1.845885
H	-1.628318	1.420034	2.671404
C	-2.107019	0.212042	0.941083
C	-2.949603	0.922884	0.067217
C	-3.839225	0.278468	-0.758700
O	-4.682177	0.881538	-1.617338
C	-4.678721	2.288690	-1.673872
C	5.752577	-1.088464	-0.750718
C	6.212243	-0.166830	0.340055
C	6.517260	-2.024296	-1.295407
H	-5.699005	-3.327288	-2.292680
H	-5.260431	-3.458744	-0.574680
H	-4.001119	-3.591591	-1.835465
H	-3.144747	-2.913359	0.216349
H	-0.136880	-2.030996	3.305511
H	-1.574966	-1.046944	3.651324
H	2.636942	-2.107980	-0.465549
H	3.691626	-1.514464	0.807383
H	3.081460	2.930396	-1.814822
H	1.101383	3.618411	-0.557170
H	-2.911717	2.002127	0.058176
H	-5.428841	2.564338	-2.409233
H	-3.704514	2.671401	-1.994545
H	-4.943612	2.727332	-0.707317
H	6.225928	0.866886	-0.009999
H	7.216107	-0.425091	0.669056
H	5.553376	-0.205453	1.211227
H	6.158816	-2.654425	-2.100026
H	7.529341	-2.195980	-0.952587
H	-0.502007	3.801452	0.555483

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.414686
C1	H35	1.092754
C1	H34	1.092622
C1	H33	1.085657
O2	C3	1.336338
C3	C27	1.419374
C3	C4	1.377662
C4	C5	1.396001
C4	H36	1.079713
C5	C25	1.380213
C5	O6	1.365169
O6	C7	1.404199
C7	C8	1.512283
C7	H38	1.095710
C7	H37	1.087858
C8	C23	1.522321
C8	O10	1.436237
C8	H9	1.093424
O10	C11	1.320408
C11	C20	1.436901
C11	C12	1.373118
C12	C13	1.497504
C12	C17	1.387193
C13	C14	1.549589
C13	H40	1.090182
C13	H39	1.088879
C14	C30	1.500564
C14	O16	1.479057
C14	H15	1.088037
O16	C17	1.307380
C17	C18	1.417301
C18	C19	1.353020
C18	H41	1.079906
C19	C20	1.432260
C19	H42	1.084194
C20	C21	1.380952
C21	C23	1.493741
C21	O22	1.306435
O22	H52	0.963194
C23	C25	1.523794
C23	H24	1.093257
C25	C26	1.406729
C26	C27	1.374350
C26	H43	1.079946
C27	O28	1.345927
O28	C29	1.408291
C29	H45	1.094705
C29	H46	1.093985
C29	H44	1.086010
C30	C31	1.500163
C30	C32	1.325597
C31	H49	1.092949
C31	H47	1.091464
C31	H48	1.087512
C32	H50	1.083031
C32	H51	1.082270

Total SCF energy

	Value	Units
Total Energy	-1341.47793936	Eh
Nuclear Repulsion	2797.87920680	Eh
Electronic Energy	-4139.35714617	Eh
One Electron Energy	-7365.95145028	Eh
Two Electron Energy	3226.59430411	Eh
Potential Energy	-2676.28808410	Eh
Kinetic Energy	1334.81014474	Eh
Virial Ratio	2.00499531
Dispersion correction	-0.026101274	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.74503	-7.08390	1.66113
y	-4.09827	5.69127	1.59300
z	-1.59448	2.43521	0.84072
μ [Debye]			6.22808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.47793936	Eh
Final Single Point Energy	-1341.50794739
Nuclear Repulsion	2797.8792068	Eh
Zero point vibrational energy	0.42710211	Eh
Dispersion correction	-0.026101274	Eh


Total enthalpy	-1341.05484012	Eh
Final Gibbs free energy	-1341.13214828	Eh

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