Bioresmethrin_CONF433_octanol

Title:	Bioresmethrin_CONF433_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454556
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_CONF433_octanol
O	-1.638568	1.601972	-0.078010
O	-1.886491	-0.317694	-1.197262
O	1.923921	-0.251498	1.137101
C	-4.807979	-0.186545	-0.032085
C	-3.975282	-1.095622	0.801665
C	-3.466537	0.305337	0.491464
C	-4.995699	-0.507366	-1.494543
C	-6.012296	0.485675	0.582525
C	-4.318834	-1.469017	2.196303
C	-2.277260	0.461670	-0.360810
C	-3.440744	-1.918570	3.097494
C	-3.869315	-2.306300	4.479212
C	-1.977161	-2.068975	2.818848
C	-0.408013	1.858979	-0.749094
C	0.702282	1.036750	-0.191443
C	1.978335	0.813437	-0.800340
C	0.730968	0.370671	0.984955
C	2.677345	0.023890	0.051151
C	4.034128	-0.586565	-0.004303
C	4.875916	0.034674	-1.085418
C	4.997015	-0.568579	-2.332600
C	5.527782	1.244769	-0.859765
C	5.756624	0.021682	-3.335031
C	6.288698	1.835947	-1.857297
C	6.406116	1.224655	-3.099400
H	-3.459725	-1.866261	0.234010
H	-3.533047	1.023705	1.300753
H	-5.115213	0.402154	-2.086731
H	-4.173179	-1.078834	-1.918228
H	-5.902911	-1.101628	-1.622219
H	-6.268224	1.390312	0.027342
H	-6.881592	-0.175113	0.551354
H	-5.850970	0.775626	1.621099
H	-5.361438	-1.385833	2.489779
H	-3.624851	-3.351246	4.688356
H	-4.940805	-2.175101	4.630906
H	-3.346832	-1.711829	5.233683
H	-1.658535	-3.104147	2.967582
H	-1.390248	-1.466438	3.517726
H	-1.694681	-1.777306	1.808362
H	-0.219652	2.922974	-0.593974
H	-0.504746	1.702893	-1.826461
H	2.316820	1.192358	-1.752020
H	0.019454	0.248347	1.786819
H	3.946038	-1.664533	-0.173032
H	4.524421	-0.468096	0.966287
H	4.495004	-1.509995	-2.523427
H	5.440172	1.728029	0.106652
H	5.843032	-0.462317	-4.299596
H	6.793694	2.773935	-1.664057
H	7.002821	1.683310	-3.877463

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	1.425016
O1	C10	1.337233
O2	C10	1.208206
O3	C17	1.354023
O3	C18	1.350101
C4	C5	1.488269
C4	C7	1.508956
C4	C6	1.521683
C4	C8	1.509968
C5	C6	1.522410
C5	H26	1.087159
C5	C9	1.484071
C6	H27	1.084170
C6	C10	1.471459
C7	H29	1.087485
C7	H28	1.091878
C7	H30	1.092008
C8	H31	1.091831
C8	H33	1.090291
C8	H32	1.092377
C9	H34	1.086311
C9	C11	1.336146
C11	C12	1.497716
C11	C13	1.497445
C12	H35	1.093351
C12	H36	1.090099
C12	H37	1.093440
C13	H38	1.093264
C13	H40	1.089012
C13	H39	1.093594
C14	C15	1.489896
C14	H41	1.091617
C14	H42	1.092904
C15	C17	1.352182
C15	C16	1.431410
C16	H43	1.078818
C16	C18	1.355373
C17	H44	1.078982
C18	C19	1.488822
C19	H46	1.093831
C19	C20	1.504445
C19	H45	1.094643
C20	C21	1.390698
C20	C22	1.392903
C21	C23	1.389346
C21	H47	1.083833
C22	H48	1.084056
C22	C24	1.386923
C23	H49	1.082639
C23	C25	1.387266
C24	C25	1.389347
C24	H50	1.082675
C25	H51	1.082499

Solvation input


CPCM Dielectric	-0.02517927Eh
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	-1079.75218207	Eh
Nuclear Repulsion	2072.59689363	Eh
Electronic Energy	-3152.34907570	Eh
One Electron Energy	-5584.32789434	Eh
Two Electron Energy	2431.97881864	Eh
Potential Energy	-2154.60651597	Eh
Kinetic Energy	1074.85433390	Eh
Virial Ratio	2.00455676
Dispersion correction	-0.023342292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.38843	22.28393	-0.10450
y	-6.77128	7.34026	0.56898
z	9.06551	-8.48548	0.58003
μ [Debye]			2.08225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75218207	Eh
Final Single Point Energy	-1079.77552436
CPCM Dielectric	-0.02517927	Eh
Nuclear Repulsion	2072.59689363	Eh
Dispersion correction	-0.023342292	Eh

Report data

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