Rotenone_CONF19_octanol

Title:	Rotenone_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345543
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_CONF19_octanol
O	0.790487	0.873740	-1.257537
O	-1.565758	2.290733	-1.445830
O	3.944976	-0.676306	1.695160
O	-0.686008	-2.843667	-2.015225
O	-4.387599	-1.407861	1.457943
O	-4.676084	1.108633	1.934012
C	-1.046580	-0.485420	-2.108265
C	-0.065339	0.645431	-2.374638
C	1.324900	-0.190217	-0.646364
C	-2.031239	-0.047575	-1.043425
C	-0.299570	-1.736090	-1.692801
C	-0.826879	1.928080	-2.594886
C	2.372923	0.030476	0.225368
C	0.867478	-1.504517	-0.852141
C	3.047086	1.290547	0.662122
C	4.202962	0.731106	1.535297
C	2.953743	-1.041744	0.875811
C	-2.217526	1.300571	-0.786352
C	1.499511	-2.564251	-0.186412
C	-2.770426	-0.973145	-0.294824
C	2.546524	-2.360116	0.685949
C	5.552536	0.962864	0.913564
C	-3.104474	1.722290	0.207239
C	-3.649455	-0.576466	0.690637
C	-3.813040	0.800315	0.951592
C	6.041346	2.372941	1.035371
C	6.247055	0.007101	0.304412
C	-4.215734	-2.797707	1.282623
C	-4.843932	2.469348	2.277410
H	-1.568332	-0.703007	-3.045181
H	0.543198	0.422783	-3.258371
H	-0.152521	2.758751	-2.804346
H	-1.486274	1.802397	-3.460241
H	3.420680	1.882829	-0.175359
H	2.378642	1.932333	1.239649
H	4.185878	1.172999	2.535089
H	1.138979	-3.571163	-0.353704
H	-2.645000	-2.027684	-0.501279
H	3.023572	-3.181420	1.202992
H	-3.213503	2.785354	0.379550
H	6.991743	2.514292	0.523026
H	5.326719	3.087418	0.618173
H	6.177512	2.647025	2.084867
H	7.208539	0.224609	-0.144340
H	5.904783	-1.016438	0.227309
H	-4.502963	-3.126289	0.279350
H	-4.868435	-3.283635	2.005163
H	-3.185922	-3.112778	1.476039
H	-5.555736	2.493711	3.099897
H	-5.249060	3.056007	1.448302
H	-3.907968	2.925476	2.611817

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	1.425650
O1	C9	1.338333
O2	C12	1.413432
O2	C18	1.356515
O3	C17	1.336944
O3	C16	1.439764
O4	C11	1.216560
O5	C28	1.411363
O5	C24	1.350864
O6	C25	1.343523
O6	C29	1.413379
C7	C10	1.514974
C7	C11	1.514863
C7	H30	1.094249
C7	C8	1.520728
C8	H31	1.095844
C8	C12	1.507860
C9	C14	1.406756
C9	C13	1.380932
C10	C18	1.385022
C10	C20	1.401243
C11	C14	1.456824
C12	H32	1.090251
C12	H33	1.095188
C13	C17	1.382058
C13	C15	1.494332
C14	C19	1.402033
C15	H34	1.091671
C15	C16	1.552887
C15	H35	1.091899
C16	C22	1.503866
C16	H36	1.093227
C17	C21	1.392832
C18	C23	1.397049
C19	H37	1.082516
C19	C21	1.378013
C20	H38	1.081854
C20	C24	1.378833
C21	H39	1.081410
C22	C26	1.497361
C22	C27	1.329250
C23	C25	1.380639
C23	H40	1.082443
C24	C25	1.410810
C26	H43	1.093209
C26	H42	1.093263
C26	H41	1.088913
C27	H45	1.082001
C27	H44	1.083116
C28	H46	1.094086
C28	H48	1.094163
C28	H47	1.088214
C29	H51	1.093576
C29	H50	1.093489
C29	H49	1.088000

Solvation input


CPCM Dielectric	-0.03885055Eh
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	-1341.14235301	Eh
Nuclear Repulsion	2807.94599358	Eh
Electronic Energy	-4149.08834659	Eh
One Electron Energy	-7411.72861384	Eh
Two Electron Energy	3262.64026725	Eh
Potential Energy	-2676.58434188	Eh
Kinetic Energy	1335.44198887	Eh
Virial Ratio	2.00426852
Dispersion correction	-0.025770011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35003	-8.34437	1.00567
y	9.12295	-7.01241	2.11053
z	5.58529	-5.86467	-0.27938
μ [Debye]			5.98471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.14235301	Eh
Final Single Point Energy	-1341.16812302
CPCM Dielectric	-0.03885055	Eh
Nuclear Repulsion	2807.94599358	Eh
Dispersion correction	-0.025770011	Eh

Report data

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