Rotenone_CONF22_octanol

Title:	Rotenone_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345542
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_CONF22_octanol
O	0.759591	0.849012	-1.302375
O	-1.585756	2.286917	-1.412143
O	3.975148	-0.728505	1.567444
O	-0.759049	-2.853930	-2.038705
O	-4.317236	-1.396211	1.595796
O	-4.569950	1.122079	2.084717
C	-1.112528	-0.492669	-2.097240
C	-0.131536	0.630649	-2.393389
C	1.299218	-0.219839	-0.705009
C	-2.050493	-0.048981	-0.993574
C	-0.359666	-1.750914	-1.716400
C	-0.888535	1.920375	-2.585810
C	2.365807	-0.006648	0.145506
C	0.831536	-1.530777	-0.906955
C	3.070860	1.247553	0.546519
C	4.157168	0.698903	1.512168
C	2.963681	-1.084402	0.770473
C	-2.217396	1.300139	-0.728406
C	1.480342	-2.596471	-0.267914
C	-2.765173	-0.970206	-0.216561
C	2.551187	-2.400837	0.577328
C	5.553894	1.048251	1.085052
C	-3.061505	1.726686	0.299813
C	-3.602668	-0.568892	0.802664
C	-3.746955	0.808789	1.070446
C	5.882272	2.502217	1.227591
C	6.421656	0.152179	0.625886
C	-4.183624	-2.786263	1.391723
C	-4.735974	2.484829	2.419274
H	-1.671810	-0.700853	-3.014365
H	0.447261	0.405757	-3.296051
H	-0.214052	2.745401	-2.816070
H	-1.577065	1.802766	-3.429407
H	3.508250	1.764842	-0.310250
H	2.412047	1.956754	1.049306
H	3.989904	1.079003	2.524700
H	1.113312	-3.601413	-0.432771
H	-2.654113	-2.025275	-0.428615
H	3.041716	-3.227455	1.072872
H	-3.156484	2.790388	0.476983
H	5.759274	2.832057	2.262431
H	6.907435	2.712051	0.925753
H	5.221726	3.126875	0.620559
H	7.418626	0.448986	0.324982
H	6.186925	-0.899656	0.534158
H	-4.815502	-3.270535	2.133652
H	-3.153813	-3.126787	1.535863
H	-4.520311	-3.090976	0.396226
H	-5.422196	2.513510	3.263101
H	-5.170050	3.060097	1.596762
H	-3.793443	2.950912	2.720185

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	1.425518
O1	C9	1.338090
O2	C12	1.413494
O2	C18	1.356538
O3	C17	1.335998
O3	C16	1.440028
O4	C11	1.216565
O5	C28	1.411291
O5	C24	1.350601
O6	C25	1.343211
O6	C29	1.413004
C7	C10	1.514832
C7	C11	1.514933
C7	H30	1.094192
C7	C8	1.520491
C8	H31	1.095619
C8	C12	1.507802
C9	C13	1.380738
C9	C14	1.406438
C10	C18	1.385025
C10	C20	1.401132
C11	C14	1.456923
C12	H32	1.090236
C12	H33	1.095245
C13	C17	1.381879
C13	C15	1.493630
C14	C19	1.401794
C15	H35	1.090777
C15	H34	1.092223
C15	C16	1.553564
C16	C22	1.501771
C16	H36	1.094383
C17	C21	1.393003
C18	C23	1.397031
C19	H37	1.082496
C19	C21	1.378193
C20	H38	1.081883
C20	C24	1.378866
C21	H39	1.081425
C22	C26	1.497387
C22	C27	1.329206
C23	C25	1.380671
C23	H40	1.082530
C24	C25	1.410862
C26	H41	1.093077
C26	H43	1.093164
C26	H42	1.089080
C27	H44	1.082860
C27	H45	1.081605
C28	H48	1.094177
C28	H47	1.094186
C28	H46	1.088232
C29	H51	1.093684
C29	H50	1.093564
C29	H49	1.088011

Solvation input


CPCM Dielectric	-0.03864896Eh
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	-1341.14234619	Eh
Nuclear Repulsion	2805.36484031	Eh
Electronic Energy	-4146.50718649	Eh
One Electron Energy	-7406.51906718	Eh
Two Electron Energy	3260.01188069	Eh
Potential Energy	-2676.59150032	Eh
Kinetic Energy	1335.44915413	Eh
Virial Ratio	2.00426313
Dispersion correction	-0.025656826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21882	-8.31186	0.90696
y	9.62525	-7.51244	2.11281
z	6.50261	-6.78411	-0.28150
μ [Debye]			5.88785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.14234619	Eh
Final Single Point Energy	-1341.16800302
CPCM Dielectric	-0.03864896	Eh
Nuclear Repulsion	2805.36484031	Eh
Dispersion correction	-0.025656826	Eh

Report data

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