Rotenone_CONF13_water

Title:	Rotenone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345537
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_CONF13_water
O	0.775305	0.812513	-1.338948
O	-1.572754	2.236466	-1.522703
O	3.921165	-0.605148	1.687968
O	-0.716383	-2.925044	-1.941686
O	-4.310082	-1.324067	1.633978
O	-4.568418	1.214140	2.015011
C	-1.089588	-0.569062	-2.082834
C	-0.109741	0.542044	-2.424012
C	1.299462	-0.226269	-0.674634
C	-2.031731	-0.082334	-1.001934
C	-0.333025	-1.806097	-1.646628
C	-0.868289	1.819126	-2.677976
C	2.347471	0.032815	0.184614
C	0.834319	-1.546083	-0.816824
C	3.032361	1.310113	0.543936
C	4.134971	0.823046	1.515329
C	2.926910	-1.007420	0.886450
C	-2.204811	1.276240	-0.795779
C	1.464662	-2.574535	-0.101503
C	-2.746035	-0.972087	-0.188724
C	2.513446	-2.332050	0.759317
C	5.530174	1.049545	1.009007
C	-3.052731	1.745460	0.209998
C	-3.590281	-0.527957	0.806842
C	-3.738378	0.858258	1.014998
C	5.928932	0.334584	-0.244074
C	6.335744	1.886827	1.656223
C	-4.173996	-2.723570	1.486461
C	-4.710476	2.592396	2.306692
H	-1.644888	-0.815541	-2.992276
H	0.473420	0.278470	-3.312691
H	-0.193696	2.633878	-2.939484
H	-1.552405	1.662608	-3.517634
H	3.449553	1.823741	-0.324481
H	2.361007	2.012697	1.039351
H	4.017733	1.280138	2.498586
H	1.100763	-3.587262	-0.216598
H	-2.629822	-2.035213	-0.352126
H	2.985515	-3.130275	1.314823
H	-3.152631	2.814928	0.342236
H	6.933786	0.617457	-0.554269
H	5.917524	-0.748188	-0.108565
H	5.250048	0.556597	-1.070190
H	7.332250	2.109061	1.295154
H	6.025779	2.383146	2.568003
H	-3.148257	-3.056243	1.666576
H	-4.487675	-3.063966	0.496290
H	-4.823360	-3.176874	2.231739
H	-5.390524	2.659358	3.152541
H	-5.138640	3.145515	1.467386
H	-3.757790	3.049634	2.585309

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	1.426122
O1	C9	1.339822
O2	C12	1.416015
O2	C18	1.360128
O3	C17	1.338954
O3	C16	1.454392
O4	C11	1.219043
O5	C28	1.413821
O5	C24	1.355012
O6	C25	1.347458
O6	C29	1.415927
C7	C10	1.514227
C7	C11	1.514239
C7	H30	1.093707
C7	C8	1.520217
C8	H31	1.095125
C8	C12	1.506928
C9	C14	1.406586
C9	C13	1.379766
C10	C18	1.384984
C10	C20	1.401143
C11	C14	1.455635
C12	H32	1.089625
C12	H33	1.094321
C13	C17	1.382177
C13	C15	1.493210
C14	C19	1.402401
C15	H35	1.090769
C15	H34	1.091793
C15	C16	1.548092
C16	H36	1.090629
C16	C22	1.501418
C17	C21	1.393470
C18	C23	1.396683
C19	C21	1.378317
C19	H37	1.082259
C20	H38	1.081870
C20	C24	1.378824
C21	H39	1.081018
C22	C27	1.329990
C22	C26	1.496793
C23	C25	1.380313
C23	H40	1.082233
C24	C25	1.409558
C26	H42	1.091278
C26	H43	1.092081
C26	H41	1.089022
C27	H45	1.083399
C27	H44	1.082951
C28	H47	1.093025
C28	H46	1.093276
C28	H48	1.087473
C29	H51	1.092842
C29	H50	1.092566
C29	H49	1.087387

Solvation input


CPCM Dielectric	-0.04690640Eh
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	-1341.13489283	Eh
Nuclear Repulsion	2813.72766211	Eh
Electronic Energy	-4154.86255494	Eh
One Electron Energy	-7423.36771560	Eh
Two Electron Energy	3268.50516066	Eh
Potential Energy	-2676.56979251	Eh
Kinetic Energy	1335.43489968	Eh
Virial Ratio	2.00426827
Dispersion correction	-0.026097046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27329	-8.18728	1.08602
y	7.11212	-5.20400	1.90812
z	4.39757	-5.04867	-0.65110
μ [Debye]			5.82083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13489283	Eh
Final Single Point Energy	-1341.16098988
CPCM Dielectric	-0.0469064	Eh
Nuclear Repulsion	2813.72766211	Eh
Dispersion correction	-0.026097046	Eh

Report data

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