Phenothrin_RR_CONF63_gas

Title:	Phenothrin_RR_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417534
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_CONF63_gas
O	0.116753	-1.804975	1.007494
O	-0.511694	-2.261217	-1.097050
O	3.419022	1.645291	-0.731138
C	-2.211582	0.365857	-0.546523
C	-3.071629	-0.848947	-0.634808
C	-1.872023	-0.862877	0.286265
C	-2.705048	1.559273	0.234975
C	-1.353548	0.747332	-1.727713
C	-4.446690	-0.891030	-0.073167
C	-0.713396	-1.716587	-0.044597
C	-5.023816	-1.971591	0.454170
C	-6.426160	-1.933232	0.980952
C	-4.336350	-3.298408	0.563160
C	1.320597	-2.536781	0.859825
C	2.507734	-1.645617	0.604183
C	2.367264	-0.374652	0.065962
C	3.778866	-2.132315	0.890170
C	3.493299	0.404014	-0.172281
C	4.895607	-1.355573	0.631086
C	4.762465	-0.080317	0.106749
C	2.346856	2.453776	-0.495148
C	1.844346	3.172967	-1.570538
C	1.801172	2.613543	0.773692
C	0.794655	4.057391	-1.373903
C	0.745616	3.493306	0.953558
C	0.236306	4.218068	-0.114914
H	-2.922906	-1.435791	-1.538108
H	-2.068669	-0.761615	1.347518
H	-1.861823	2.165279	0.569102
H	-3.284937	1.274960	1.113061
H	-3.337675	2.192618	-0.391010
H	-1.013083	-0.112864	-2.299823
H	-0.477715	1.315349	-1.406454
H	-1.923352	1.388399	-2.403103
H	-5.024860	0.027140	-0.126335
H	-6.456659	-2.216872	2.035997
H	-7.065073	-2.643469	0.450312
H	-6.873774	-0.944564	0.886600
H	-3.339880	-3.300019	0.127188
H	-4.919214	-4.075085	0.061982
H	-4.248686	-3.604898	1.608793
H	1.229598	-3.273855	0.058712
H	1.463670	-3.077587	1.797015
H	1.388232	0.021156	-0.167461
H	3.896920	-3.120834	1.317694
H	5.882262	-1.739341	0.854163
H	5.628325	0.538330	-0.087494
H	2.281157	3.038532	-2.551241
H	2.196941	2.059683	1.615042
H	0.407639	4.617675	-2.214650
H	0.323911	3.616691	1.942551
H	-0.586405	4.904047	0.034684

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	1.416540
O1	C10	1.343077
O2	C10	1.202066
O3	C18	1.363307
O3	C21	1.363407
C4	C6	1.522703
C4	C5	1.491048
C4	C8	1.508958
C4	C7	1.509467
C5	C6	1.512489
C5	H27	1.087408
C5	C9	1.485936
C6	H28	1.084058
C6	C10	1.476722
C7	H30	1.090018
C7	H29	1.090831
C7	H31	1.092337
C8	H33	1.092215
C8	H34	1.091694
C8	H32	1.087733
C9	C11	1.333706
C9	H35	1.086344
C11	C13	1.498310
C11	C12	1.498512
C12	H37	1.092806
C12	H38	1.089369
C12	H36	1.092933
C13	H41	1.093147
C13	H39	1.087670
C13	H40	1.092766
C14	H43	1.091451
C14	C15	1.506260
C14	H42	1.092401
C15	C16	1.387359
C15	C17	1.390841
C16	C18	1.389617
C16	H44	1.081505
C17	H45	1.083459
C17	C19	1.384761
C18	C20	1.386801
C19	H46	1.081910
C19	C20	1.385256
C20	H47	1.081743
C21	C22	1.387882
C21	C23	1.390414
C22	H48	1.081968
C22	C24	1.386623
C23	H49	1.082249
C23	C25	1.385833
C24	C26	1.386587
C24	H50	1.081922
C25	C26	1.387915
C25	H51	1.082204
C26	H52	1.081573

Total SCF energy

	Value	Units
Total Energy	-1117.84671873	Eh
Nuclear Repulsion	2310.20491001	Eh
Electronic Energy	-3428.05162874	Eh
One Electron Energy	-6108.98972265	Eh
Two Electron Energy	2680.93809391	Eh
Potential Energy	-2230.69353539	Eh
Kinetic Energy	1112.84681666	Eh
Virial Ratio	2.00449289
Dispersion correction	-0.027843784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.91855	28.52861	-0.38994
y	-2.94530	3.14915	0.20385
z	2.64473	-1.90099	0.74374
μ [Debye]			2.19651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84671873	Eh
Final Single Point Energy	-1117.87456252
Nuclear Repulsion	2310.20491001	Eh
Dispersion correction	-0.027843784	Eh

Report data

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