Rotenone_CONF8_octanol

Title:	Rotenone_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345539
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_CONF8_octanol
O	0.784974	0.823719	-1.267746
O	-1.570182	2.240152	-1.477750
O	4.005672	-0.612913	1.668338
O	-0.709439	-2.915857	-1.860217
O	-4.404917	-1.339571	1.560551
O	-4.689876	1.195166	1.938871
C	-1.066461	-0.561175	-2.041243
C	-0.085852	0.555778	-2.362915
C	1.322364	-0.216435	-0.619971
C	-2.041464	-0.079579	-0.986615
C	-0.317390	-1.797762	-1.584168
C	-0.843758	1.834152	-2.620246
C	2.386521	0.037508	0.221455
C	0.857764	-1.535770	-0.763540
C	3.083577	1.311681	0.569529
C	4.221820	0.812533	1.493908
C	2.986612	-1.007338	0.899574
C	-2.223556	1.277558	-0.780042
C	1.500554	-2.567654	-0.064994
C	-2.782181	-0.974317	-0.202948
C	2.567319	-2.330601	0.774976
C	5.595805	1.035008	0.928766
C	-3.109090	1.738608	0.197308
C	-3.662064	-0.538771	0.765208
C	-3.822625	0.847116	0.973262
C	5.939868	0.314489	-0.337867
C	6.429192	1.875529	1.534899
C	-4.253439	-2.735580	1.421415
C	-4.855612	2.567863	2.230670
H	-1.598476	-0.815030	-2.963139
H	0.509372	0.298817	-3.246238
H	-0.165332	2.652529	-2.862482
H	-1.510813	1.684545	-3.475721
H	3.469142	1.835579	-0.307607
H	2.430783	2.009489	1.096460
H	4.149662	1.265786	2.483592
H	1.133321	-3.579271	-0.181877
H	-2.657296	-2.035980	-0.369313
H	3.053006	-3.132202	1.314611
H	-3.215711	2.807776	0.329142
H	5.950544	-0.767204	-0.192548
H	5.218043	0.519644	-1.131994
H	6.923611	0.607569	-0.702307
H	7.407195	2.099864	1.126982
H	6.161035	2.378770	2.456440
H	-3.232983	-3.062844	1.641189
H	-4.527900	-3.083525	0.421572
H	-4.927130	-3.192677	2.143016
H	-5.571427	2.624292	3.048111
H	-5.255296	3.124467	1.378632
H	-3.920455	3.033957	2.552896

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	1.424614
O1	C9	1.338029
O2	C12	1.413444
O2	C18	1.356570
O3	C17	1.336059
O3	C16	1.452254
O4	C11	1.216570
O5	C28	1.411080
O5	C24	1.351178
O6	C25	1.343750
O6	C29	1.413121
C7	C10	1.514862
C7	C11	1.516302
C7	H30	1.094246
C7	C8	1.520740
C8	H31	1.095710
C8	C12	1.508271
C9	C14	1.406097
C9	C13	1.380187
C10	C18	1.384793
C10	C20	1.401197
C11	C14	1.457071
C12	H32	1.090266
C12	H33	1.095072
C13	C17	1.382627
C13	C15	1.493506
C14	C19	1.402116
C15	H35	1.091207
C15	H34	1.092015
C15	C16	1.548942
C16	H36	1.090926
C16	C22	1.502237
C17	C21	1.393684
C18	C23	1.397122
C19	C21	1.378307
C19	H37	1.082539
C20	H38	1.081851
C20	C24	1.378848
C21	H39	1.081509
C22	C27	1.329815
C22	C26	1.497293
C23	C25	1.380578
C23	H40	1.082529
C24	C25	1.410585
C26	H42	1.092592
C26	H41	1.091463
C26	H43	1.089249
C27	H45	1.083696
C27	H44	1.083149
C28	H47	1.093655
C28	H46	1.093953
C28	H48	1.087890
C29	H51	1.093431
C29	H50	1.093400
C29	H49	1.088019

Solvation input


CPCM Dielectric	-0.03818741Eh
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	-1341.14254087	Eh
Nuclear Repulsion	2808.50637981	Eh
Electronic Energy	-4149.64892068	Eh
One Electron Energy	-7412.76780864	Eh
Two Electron Energy	3263.11888795	Eh
Potential Energy	-2676.59396744	Eh
Kinetic Energy	1335.45142657	Eh
Virial Ratio	2.00426157
Dispersion correction	-0.026018770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19241	-8.16225	1.03016
y	7.02915	-5.22621	1.80294
z	3.79492	-4.39671	-0.60179
μ [Debye]			5.49520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.14254087	Eh
Final Single Point Energy	-1341.16855964
CPCM Dielectric	-0.03818741	Eh
Nuclear Repulsion	2808.50637981	Eh
Dispersion correction	-0.026018770	Eh

Report data

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