Rotenone_CONF17_octanol

Title:	Rotenone_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345544
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_CONF17_octanol
O	0.779124	0.854566	-1.339062
O	-1.562053	2.280957	-1.490327
O	3.865606	-0.673070	1.693636
O	-0.707396	-2.860020	-2.081786
O	-4.303313	-1.391142	1.522217
O	-4.544203	1.128584	2.011852
C	-1.075884	-0.500939	-2.155054
C	-0.093032	0.623441	-2.442849
C	1.296751	-0.205400	-0.707474
C	-2.028501	-0.053386	-1.065517
C	-0.325154	-1.753295	-1.752199
C	-0.853348	1.908283	-2.655069
C	2.328300	0.021568	0.182087
C	0.838929	-1.520558	-0.907407
C	2.992787	1.286040	0.620901
C	4.110648	0.738681	1.550483
C	2.895043	-1.045405	0.852990
C	-2.195577	1.296660	-0.805094
C	1.459618	-2.575780	-0.223925
C	-2.747652	-0.972044	-0.289333
C	2.491885	-2.365452	0.664702
C	5.488594	0.992509	1.005087
C	-3.039739	1.726640	0.221572
C	-3.586506	-0.567091	0.727413
C	-3.726052	0.811329	0.994436
C	5.938054	2.415453	1.133825
C	6.240971	0.043473	0.456325
C	-4.150653	-2.782761	1.342801
C	-4.670770	2.489640	2.371256
H	-1.620191	-0.716495	-3.079348
H	0.501499	0.394058	-3.334474
H	-0.180610	2.734578	-2.886036
H	-1.533974	1.780191	-3.503469
H	3.401157	1.859903	-0.214293
H	2.306600	1.943573	1.159475
H	4.032998	1.177213	2.549336
H	1.099295	-3.583467	-0.387635
H	-2.637432	-2.027956	-0.498006
H	2.958033	-3.182897	1.197636
H	-3.132177	2.790670	0.397420
H	5.236897	3.107837	0.659283
H	6.000784	2.709277	2.185470
H	6.916634	2.569522	0.681449
H	7.223085	0.276780	0.063682
H	5.926409	-0.988899	0.374556
H	-4.480879	-3.110360	0.352205
H	-4.777908	-3.261887	2.091995
H	-3.116556	-3.106687	1.495518
H	-5.101013	3.090123	1.564889
H	-3.711940	2.925336	2.666258
H	-5.344486	2.521367	3.224954

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	1.425630
O1	C9	1.338047
O2	C12	1.413426
O2	C18	1.356369
O3	C17	1.336904
O3	C16	1.439993
O4	C11	1.216379
O5	C28	1.411417
O5	C24	1.350772
O6	C25	1.343561
O6	C29	1.413387
C7	C10	1.514884
C7	C11	1.514689
C7	H30	1.094100
C7	C8	1.520873
C8	H31	1.095937
C8	C12	1.507958
C9	C14	1.406846
C9	C13	1.380915
C10	C18	1.385048
C10	C20	1.401275
C11	C14	1.457028
C12	H32	1.090269
C12	H33	1.095190
C13	C17	1.381933
C13	C15	1.494319
C14	C19	1.402104
C15	H34	1.092535
C15	C16	1.553492
C15	H35	1.092366
C16	C22	1.503536
C16	H36	1.093639
C17	C21	1.393023
C18	C23	1.396974
C19	H37	1.082620
C19	C21	1.378213
C20	H38	1.081963
C20	C24	1.378925
C21	H39	1.081448
C22	C26	1.497784
C22	C27	1.329617
C23	C25	1.380630
C23	H40	1.082417
C24	C25	1.410963
C26	H42	1.093721
C26	H41	1.093712
C26	H43	1.089036
C27	H45	1.082325
C27	H44	1.083120
C28	H46	1.094372
C28	H48	1.094352
C28	H47	1.088256
C29	H50	1.093715
C29	H49	1.093580
C29	H51	1.087980

Solvation input


CPCM Dielectric	-0.03883009Eh
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	-1341.14197260	Eh
Nuclear Repulsion	2813.54452756	Eh
Electronic Energy	-4154.68650015	Eh
One Electron Energy	-7422.91254804	Eh
Two Electron Energy	3268.22604789	Eh
Potential Energy	-2676.57520829	Eh
Kinetic Energy	1335.43323569	Eh
Virial Ratio	2.00427482
Dispersion correction	-0.025851509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37814	-8.42224	0.95590
y	9.30303	-7.18729	2.11573
z	6.27877	-6.52761	-0.24884
μ [Debye]			5.93498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.1419726	Eh
Final Single Point Energy	-1341.1678241
CPCM Dielectric	-0.03883009	Eh
Nuclear Repulsion	2813.54452756	Eh
Dispersion correction	-0.025851509	Eh

Report data

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