Bioresmethrin_CONF32_octanol

Title:	Bioresmethrin_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454536
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF32_octanol
O	-1.841894	2.224876	-0.264827
O	-1.341708	1.485586	1.786030
O	2.477585	2.636783	0.303662
C	-1.337770	-1.186039	0.042551
C	-2.415566	-1.194136	1.090282
C	-2.289044	-0.005270	0.172759
C	0.098009	-1.066418	0.493676
C	-1.492094	-2.031322	-1.197718
C	-3.612419	-2.056278	0.995022
C	-1.784418	1.285797	0.679877
C	-4.041993	-2.915867	1.924436
C	-5.294154	-3.712584	1.715404
C	-3.352793	-3.165932	3.232251
C	-1.076873	3.424532	-0.054579
C	0.369741	3.112128	-0.191149
C	1.030591	2.633830	-1.369276
C	1.301614	3.084503	0.788871
C	2.305126	2.355154	-1.009727
C	3.441970	1.720611	-1.728921
C	3.430848	0.222341	-1.528303
C	2.852007	-0.610779	-2.481276
C	3.939816	-0.345449	-0.362968
C	2.782309	-1.982507	-2.277208
C	3.870533	-1.716344	-0.155939
C	3.290665	-2.539795	-1.112310
H	-2.046693	-1.017681	2.095241
H	-3.014783	0.074721	-0.630361
H	0.213007	-0.518721	1.427215
H	0.515473	-2.063048	0.650511
H	0.709119	-0.570459	-0.264453
H	-2.517942	-2.070500	-1.562634
H	-0.870302	-1.639510	-2.005618
H	-1.170201	-3.056933	-1.003810
H	-4.195222	-1.966078	0.082420
H	-6.010697	-3.537645	2.522927
H	-5.083509	-4.785686	1.719007
H	-5.786335	-3.470530	0.773133
H	-3.224074	-4.238725	3.398197
H	-3.956008	-2.796722	4.067005
H	-2.369463	-2.704486	3.304776
H	-1.305249	3.876810	0.911655
H	-1.417401	4.105114	-0.833699
H	0.602681	2.500070	-2.350961
H	1.275405	3.347818	1.834813
H	4.388081	2.145491	-1.385001
H	3.355754	1.954132	-2.790829
H	2.449660	-0.183388	-3.392566
H	4.396807	0.286243	0.390015
H	2.330908	-2.615575	-3.030816
H	4.272199	-2.142691	0.754692
H	3.236908	-3.608875	-0.950817

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	C14	1.438275
O1	C10	1.333281
O2	C10	1.208090
O3	C18	1.354270
O3	C17	1.348625
C4	C8	1.508836
C4	C6	1.521871
C4	C5	1.503147
C4	C7	1.509730
C5	C6	1.507070
C5	H26	1.084964
C5	C9	1.478114
C6	C10	1.476032
C6	H27	1.085402
C7	H30	1.092790
C7	H29	1.091854
C7	H28	1.088435
C8	H32	1.092174
C8	H31	1.089524
C8	H33	1.092288
C9	C11	1.336876
C9	H34	1.086572
C11	C13	1.499303
C11	C12	1.498786
C12	H37	1.090278
C12	H36	1.093587
C12	H35	1.093678
C13	H40	1.088637
C13	H38	1.093157
C13	H39	1.094074
C14	H42	1.089119
C14	H41	1.091017
C14	C15	1.486250
C15	C17	1.352623
C15	C16	1.432995
C16	C18	1.353283
C16	H43	1.079215
C17	H44	1.078896
C18	C19	1.487380
C19	C20	1.511683
C19	H45	1.092671
C19	H46	1.090694
C20	C22	1.392638
C20	C21	1.391870
C21	H47	1.083972
C21	C23	1.388575
C22	C24	1.388169
C22	H48	1.083909
C23	H49	1.082803
C23	C25	1.387798
C24	H50	1.082754
C24	C25	1.388871
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02561810Eh
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	-1079.75278197	Eh
Nuclear Repulsion	2189.47870328	Eh
Electronic Energy	-3269.23148525	Eh
One Electron Energy	-5818.52913710	Eh
Two Electron Energy	2549.29765185	Eh
Potential Energy	-2154.61192580	Eh
Kinetic Energy	1074.85914383	Eh
Virial Ratio	2.00455282
Dispersion correction	-0.026946754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11624	14.09042	-0.02582
y	-22.80925	22.45569	-0.35356
z	3.17124	-4.27245	-1.10120
μ [Debye]			2.94050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75278197	Eh
Final Single Point Energy	-1079.77972872
CPCM Dielectric	-0.0256181	Eh
Nuclear Repulsion	2189.47870328	Eh
Dispersion correction	-0.026946754	Eh

Report data

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