Rotenone_CONF6_octanol

Title:	Rotenone_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345541
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_CONF6_octanol
O	0.783281	0.825509	-1.289078
O	-1.566465	2.238826	-1.494545
O	3.976671	-0.596669	1.685280
O	-0.709644	-2.916401	-1.869501
O	-4.406283	-1.336155	1.543896
O	-4.670305	1.198858	1.937804
C	-1.068276	-0.563012	-2.059379
C	-0.088061	0.553758	-2.383270
C	1.316933	-0.211083	-0.632919
C	-2.044785	-0.079854	-1.006807
C	-0.320561	-1.796680	-1.594629
C	-0.848428	1.830065	-2.641398
C	2.377234	0.047050	0.212137
C	0.851383	-1.530917	-0.770917
C	3.076524	1.321250	0.556482
C	4.204645	0.824781	1.495310
C	2.966464	-0.994015	0.905933
C	-2.220828	1.277521	-0.796138
C	1.487755	-2.559088	-0.061612
C	-2.788571	-0.973452	-0.224417
C	2.546947	-2.317461	0.786643
C	5.584246	1.028953	0.936410
C	-3.099392	1.739898	0.186899
C	-3.662076	-0.536702	0.749045
C	-3.812666	0.849451	0.964382
C	5.936981	0.273589	-0.308316
C	6.415431	1.881184	1.529366
C	-4.251970	-2.732413	1.409333
C	-4.816467	2.570724	2.243671
H	-1.597551	-0.820476	-2.981859
H	0.507378	0.294959	-3.265900
H	-0.173965	2.649128	-2.892498
H	-1.522200	1.675641	-3.491166
H	3.472837	1.837105	-0.320723
H	2.421697	2.025940	1.071942
H	4.129384	1.291595	2.478546
H	1.120584	-3.571189	-0.174687
H	-2.670742	-2.035295	-0.395023
H	3.025889	-3.115779	1.336886
H	-3.199294	2.809106	0.323235
H	6.914914	0.570845	-0.685042
H	5.967381	-0.803657	-0.126953
H	5.209075	0.438605	-1.107348
H	7.399277	2.089440	1.126131
H	6.141674	2.404980	2.437914
H	-3.226687	-3.054783	1.615975
H	-4.540109	-3.086014	0.414581
H	-4.913520	-3.189299	2.143411
H	-5.521757	2.628543	3.070127
H	-5.219141	3.139390	1.401139
H	-3.871807	3.022756	2.558902

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	1.424901
O1	C9	1.337854
O2	C12	1.413483
O2	C18	1.356492
O3	C17	1.336332
O3	C16	1.452095
O4	C11	1.216846
O5	C28	1.411190
O5	C24	1.350836
O6	C25	1.343570
O6	C29	1.413129
C7	C10	1.514899
C7	C11	1.515588
C7	H30	1.094253
C7	C8	1.520823
C8	H31	1.095701
C8	C12	1.507895
C9	C14	1.406322
C9	C13	1.380214
C10	C18	1.384861
C10	C20	1.401381
C11	C14	1.456909
C12	H32	1.090328
C12	H33	1.095409
C13	C17	1.382881
C13	C15	1.493709
C14	C19	1.401863
C15	H35	1.091369
C15	H34	1.092089
C15	C16	1.549366
C16	H36	1.091024
C16	C22	1.502449
C17	C21	1.393461
C18	C23	1.397150
C19	C21	1.378335
C19	H37	1.082566
C20	H38	1.081897
C20	C24	1.378909
C21	H39	1.081418
C22	C27	1.329948
C22	C26	1.498112
C23	C25	1.380629
C23	H40	1.082485
C24	C25	1.410839
C26	H43	1.093403
C26	H42	1.092829
C26	H41	1.089328
C27	H45	1.083866
C27	H44	1.083477
C28	H47	1.094344
C28	H46	1.094454
C28	H48	1.088698
C29	H51	1.093657
C29	H50	1.093338
C29	H49	1.088029

Solvation input


CPCM Dielectric	-0.03818379Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1341.14246559	Eh
Nuclear Repulsion	2809.90834003	Eh
Electronic Energy	-4151.05080562	Eh
One Electron Energy	-7415.57776964	Eh
Two Electron Energy	3264.52696402	Eh
Potential Energy	-2676.58369281	Eh
Kinetic Energy	1335.44122722	Eh
Virial Ratio	2.00426918
Dispersion correction	-0.026049962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28069	-8.24423	1.03646
y	6.91978	-5.12500	1.79478
z	3.91048	-4.50278	-0.59229
μ [Debye]			5.47891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.14246559	Eh
Final Single Point Energy	-1341.16851555
CPCM Dielectric	-0.03818379	Eh
Nuclear Repulsion	2809.90834003	Eh
Dispersion correction	-0.026049962	Eh

Report data

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