Bioresmethrin_CONF186_octanol

Title:	Bioresmethrin_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454484
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_CONF186_octanol
O	-1.506344	0.795502	-0.979457
O	-1.640290	1.360723	1.180115
O	2.437865	-0.326824	-0.130587
C	-3.057796	-1.444635	1.365397
C	-4.095887	-0.363964	1.386822
C	-3.044122	-0.368379	0.293442
C	-2.014704	-1.457276	2.455935
C	-3.428512	-2.831889	0.898577
C	-5.504175	-0.600281	1.011662
C	-2.007405	0.678143	0.254396
C	-6.585455	-0.147802	1.654429
C	-7.962030	-0.436051	1.134595
C	-6.546510	0.687570	2.899605
C	-0.428836	1.706715	-1.176947
C	0.866014	1.116787	-0.735601
C	2.094708	1.820741	-0.527303
C	1.138805	-0.183758	-0.481913
C	3.012481	0.893960	-0.161313
C	4.462920	0.976078	0.153877
C	5.307576	0.349891	-0.930094
C	5.790716	1.124214	-1.981077
C	5.581588	-1.015008	-0.920920
C	6.533063	0.548559	-3.002727
C	6.321063	-1.594255	-1.943356
C	6.797958	-0.814375	-2.988168
H	-3.931525	0.388703	2.150697
H	-3.376040	-0.701278	-0.684077
H	-2.351939	-2.099147	3.272392
H	-1.068346	-1.863393	2.091636
H	-1.818243	-0.474208	2.877618
H	-3.896663	-3.395388	1.708526
H	-4.117275	-2.831297	0.054587
H	-2.536216	-3.380307	0.590001
H	-5.663914	-1.188906	0.112968
H	-8.511621	0.490143	0.943990
H	-8.550015	-0.996544	1.866457
H	-7.943104	-1.009873	0.207861
H	-5.592888	0.647392	3.423515
H	-7.319229	0.366373	3.601838
H	-6.754418	1.737092	2.671430
H	-0.617358	2.658484	-0.675591
H	-0.417407	1.904596	-2.249867
H	2.264891	2.880666	-0.636346
H	0.542382	-1.082586	-0.499475
H	4.664738	0.491996	1.113563
H	4.721661	2.029199	0.270653
H	5.585463	2.188460	-1.999184
H	5.218638	-1.631207	-0.106520
H	6.906183	1.165810	-3.810307
H	6.527090	-2.657009	-1.922455
H	7.376682	-1.265462	-3.784071

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	1.424898
O1	C10	1.336873
O2	C10	1.207330
O3	C17	1.353312
O3	C18	1.349608
C4	C7	1.509130
C4	C8	1.509909
C4	C6	1.519079
C4	C5	1.498647
C5	C6	1.517138
C5	H26	1.084909
C5	C9	1.476437
C6	C10	1.473606
C6	H27	1.084682
C7	H30	1.087583
C7	H28	1.091938
C7	H29	1.092354
C8	H33	1.091867
C8	H32	1.089364
C8	H31	1.092114
C9	H34	1.086115
C9	C11	1.336807
C11	C13	1.499942
C11	C12	1.499424
C12	H35	1.093717
C12	H36	1.093390
C12	H37	1.090168
C13	H38	1.088802
C13	H40	1.093977
C13	H39	1.092425
C14	H41	1.092137
C14	H42	1.091075
C14	C15	1.489778
C15	C16	1.431303
C15	C17	1.352845
C16	C18	1.354688
C16	H43	1.079024
C17	H44	1.078852
C18	C19	1.486560
C19	H46	1.090710
C19	H45	1.093647
C19	C20	1.510148
C20	C22	1.392162
C20	C21	1.391965
C21	C23	1.387886
C21	H47	1.084009
C22	C24	1.388426
C22	H48	1.083827
C23	H49	1.082776
C23	C25	1.388514
C24	H50	1.082742
C24	C25	1.388263
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02716006Eh
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	-1079.75397021	Eh
Nuclear Repulsion	2032.77827907	Eh
Electronic Energy	-3112.53224928	Eh
One Electron Energy	-5504.77518224	Eh
Two Electron Energy	2392.24293297	Eh
Potential Energy	-2154.60857655	Eh
Kinetic Energy	1074.85460635	Eh
Virial Ratio	2.00455816
Dispersion correction	-0.022009420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52586	28.20577	-0.32009
y	-7.51209	7.30784	-0.20425
z	10.24717	-10.78448	-0.53731
μ [Debye]			1.67233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75397021	Eh
Final Single Point Energy	-1079.77597963
CPCM Dielectric	-0.02716006	Eh
Nuclear Repulsion	2032.77827907	Eh
Dispersion correction	-0.022009420	Eh

Report data

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