Rotenone_CONF7_octanol

Title:	Rotenone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345540
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_CONF7_octanol
O	0.783687	0.825006	-1.309346
O	-1.569753	2.239640	-1.499936
O	3.955640	-0.594346	1.689611
O	-0.711217	-2.915380	-1.890424
O	-4.380384	-1.336372	1.564459
O	-4.640869	1.198087	1.961189
C	-1.075160	-0.561781	-2.069277
C	-0.095529	0.554406	-2.397719
C	1.312795	-0.210929	-0.648260
C	-2.044015	-0.079261	-1.009178
C	-0.324174	-1.796284	-1.611617
C	-0.857486	1.831300	-2.650518
C	2.368126	0.047727	0.203300
C	0.846429	-1.530584	-0.785580
C	3.066795	1.321894	0.549972
C	4.185979	0.826528	1.500008
C	2.950945	-0.992383	0.903819
C	-2.218098	1.278017	-0.796362
C	1.477373	-2.557997	-0.070281
C	-2.780510	-0.973262	-0.220289
C	2.530603	-2.315566	0.784994
C	5.571348	1.030122	0.955265
C	-3.087885	1.739957	0.194564
C	-3.644767	-0.536826	0.761520
C	-3.793727	0.849201	0.978338
C	5.937172	0.273603	-0.284337
C	6.396529	1.883012	1.555454
C	-4.228128	-2.732618	1.428442
C	-4.784600	2.569817	2.268944
H	-1.610840	-0.817106	-2.988564
H	0.494064	0.295963	-3.284284
H	-0.184413	2.650431	-2.904723
H	-1.535587	1.677200	-3.496692
H	3.471498	1.834341	-0.325355
H	2.409007	2.029367	1.057641
H	4.101016	1.294330	2.481921
H	1.109540	-3.569827	-0.183403
H	-2.663921	-2.035090	-0.392184
H	3.005472	-3.113045	1.339975
H	-3.186433	2.809123	0.332286
H	5.967244	-0.802451	-0.100972
H	5.216892	0.436380	-1.089870
H	6.918125	0.571744	-0.652316
H	7.382492	2.094818	1.159922
H	6.113591	2.407967	2.460262
H	-4.881078	-3.188637	2.170201
H	-3.200967	-3.055459	1.622983
H	-4.528152	-3.086536	0.437646
H	-3.836930	3.022468	2.573540
H	-5.480729	2.626909	3.103158
H	-5.197295	3.138444	1.431198

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	1.425062
O1	C9	1.337965
O2	C12	1.413473
O2	C18	1.356498
O3	C17	1.336157
O3	C16	1.451857
O4	C11	1.216516
O5	C28	1.411094
O5	C24	1.350969
O6	C25	1.343639
O6	C29	1.413158
C7	C10	1.515030
C7	C11	1.515728
C7	H30	1.094181
C7	C8	1.520995
C8	H31	1.095632
C8	C12	1.508292
C9	C14	1.406358
C9	C13	1.380500
C10	C18	1.384846
C10	C20	1.401431
C11	C14	1.457136
C12	H32	1.090240
C12	H33	1.095253
C13	C17	1.382835
C13	C15	1.493928
C14	C19	1.401899
C15	H35	1.091298
C15	H34	1.092055
C15	C16	1.549364
C16	H36	1.090968
C16	C22	1.502479
C17	C21	1.393420
C18	C23	1.397087
C19	C21	1.378246
C19	H37	1.082542
C20	H38	1.081952
C20	C24	1.378900
C21	H39	1.081424
C22	C27	1.329877
C22	C26	1.497585
C23	C25	1.380565
C23	H40	1.082495
C24	C25	1.410769
C26	H42	1.092787
C26	H41	1.091980
C26	H43	1.089296
C27	H45	1.083655
C27	H44	1.083250
C28	H48	1.094052
C28	H47	1.094135
C28	H46	1.088349
C29	H49	1.093504
C29	H51	1.093377
C29	H50	1.088011

Solvation input


CPCM Dielectric	-0.03817000Eh
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	-1341.14241473	Eh
Nuclear Repulsion	2811.04281867	Eh
Electronic Energy	-4152.18523340	Eh
One Electron Energy	-7417.84340632	Eh
Two Electron Energy	3265.65817292	Eh
Potential Energy	-2676.58694272	Eh
Kinetic Energy	1335.44452799	Eh
Virial Ratio	2.00426666
Dispersion correction	-0.026069143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30243	-8.27946	1.02297
y	6.92592	-5.12931	1.79660
z	4.07055	-4.65426	-0.58371
μ [Debye]			5.46041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.14241473	Eh
Final Single Point Energy	-1341.16848387
CPCM Dielectric	-0.03817	Eh
Nuclear Repulsion	2811.04281867	Eh
Dispersion correction	-0.026069143	Eh

Report data

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