Phenothrin_RR_CONF205_octanol

Title:	Phenothrin_RR_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417439
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF205_octanol
O	-0.013683	-1.851491	-1.730168
O	-0.835768	-0.038540	-0.714612
O	3.985540	1.829077	0.673905
C	-2.311857	-2.408860	0.834531
C	-3.279367	-1.588934	0.028159
C	-2.029379	-2.116149	-0.630521
C	-2.650170	-3.840277	1.170456
C	-1.518975	-1.718071	1.916584
C	-4.595079	-2.115324	-0.396480
C	-0.932824	-1.205311	-1.010325
C	-5.787988	-1.594928	-0.091435
C	-7.052621	-2.218888	-0.599774
C	-5.989721	-0.373090	0.752383
C	1.185603	-1.146793	-2.055020
C	2.023682	-0.877445	-0.835715
C	2.592642	0.375823	-0.656792
C	2.244675	-1.879185	0.106233
C	3.367988	0.628730	0.468257
C	3.021958	-1.614890	1.222765
C	3.582852	-0.360856	1.415728
C	3.363926	3.001045	0.339539
C	4.162947	4.007883	-0.184633
C	2.009203	3.217260	0.564886
C	3.601678	5.241398	-0.482137
C	1.459991	4.452137	0.251009
C	2.248758	5.468467	-0.271603
H	-3.249152	-0.528175	0.255399
H	-2.149573	-2.969787	-1.289639
H	-1.743337	-4.402239	1.403607
H	-3.156306	-4.359099	0.356963
H	-3.299930	-3.885486	2.047205
H	-0.543852	-2.190741	2.055800
H	-2.054451	-1.790289	2.865538
H	-1.353246	-0.660518	1.719928
H	-4.576574	-3.009478	-1.013549
H	-7.693702	-2.538676	0.226305
H	-6.861030	-3.086718	-1.231007
H	-7.637811	-1.502513	-1.183078
H	-5.077397	-0.006826	1.219015
H	-6.707782	-0.574115	1.551210
H	-6.412472	0.442917	0.160014
H	0.961010	-0.221405	-2.589767
H	1.710491	-1.807691	-2.745474
H	2.421517	1.151074	-1.394472
H	1.811540	-2.862990	-0.024745
H	3.190868	-2.390896	1.958093
H	4.183805	-0.151122	2.291597
H	5.217239	3.826428	-0.352801
H	1.382229	2.437760	0.979727
H	4.228335	6.025404	-0.887513
H	0.404602	4.618876	0.424451
H	1.812584	6.429460	-0.510580

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	1.428431
O1	C10	1.334370
O2	C10	1.207568
O3	C21	1.368106
O3	C18	1.365465
C4	C7	1.508727
C4	C6	1.520477
C4	C8	1.508870
C4	C5	1.502861
C5	H27	1.085247
C5	C6	1.508073
C5	C9	1.479359
C6	H28	1.085164
C6	C10	1.475232
C7	H31	1.092209
C7	H30	1.089551
C7	H29	1.092020
C8	H33	1.092000
C8	H34	1.088374
C8	H32	1.092549
C9	H35	1.086567
C9	C11	1.336748
C11	C13	1.498537
C11	C12	1.499010
C12	H36	1.093460
C12	H37	1.090088
C12	H38	1.093565
C13	H39	1.088223
C13	H40	1.092770
C13	H41	1.093383
C14	H42	1.092126
C14	H43	1.090422
C14	C15	1.503871
C15	C17	1.392691
C15	C16	1.387952
C16	H44	1.083730
C16	C18	1.389553
C17	C19	1.385880
C17	H45	1.082882
C18	C20	1.386776
C19	H46	1.082323
C19	C20	1.387241
C20	H47	1.082719
C21	C23	1.390253
C21	C22	1.388133
C22	H48	1.082930
C22	C24	1.387476
C23	C25	1.387470
C23	H49	1.082963
C24	C26	1.387904
C24	H50	1.082448
C25	H51	1.082465
C25	C26	1.388598
C26	H52	1.082065

Solvation input


CPCM Dielectric	-0.02541058Eh
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	-1117.86999504	Eh
Nuclear Repulsion	2216.82794569	Eh
Electronic Energy	-3334.69794073	Eh
One Electron Energy	-5923.52156800	Eh
Two Electron Energy	2588.82362727	Eh
Potential Energy	-2230.67524671	Eh
Kinetic Energy	1112.80525167	Eh
Virial Ratio	2.00455133
Dispersion correction	-0.024354769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.92157	32.30735	-0.61422
y	-13.20632	12.31642	-0.88990
z	5.85584	-6.01821	-0.16237
μ [Debye]			2.77923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86999504	Eh
Final Single Point Energy	-1117.89434981
CPCM Dielectric	-0.02541058	Eh
Nuclear Repulsion	2216.82794569	Eh
Dispersion correction	-0.024354769	Eh

Report data

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