Phenothrin_RR_CONF26_gas

Title:	Phenothrin_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461564
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF26_gas
O	0.724508	-2.677064	-0.277289
O	-0.141071	-1.720880	1.556730
O	3.132506	2.035676	0.443541
C	-2.857574	-2.410416	0.169321
C	-2.517741	-0.964433	-0.033977
C	-1.498001	-2.027975	-0.384847
C	-3.799075	-3.083159	-0.801640
C	-3.000684	-2.927414	1.580111
C	-3.124416	-0.144542	-1.101470
C	-0.262439	-2.111332	0.424000
C	-3.809877	0.989341	-0.933197
C	-4.377107	1.730281	-2.107410
C	-4.091757	1.620674	0.396748
C	2.028425	-2.743194	0.308758
C	2.860005	-1.571339	-0.130919
C	2.626150	-0.311984	0.410762
C	3.837905	-1.725785	-1.106593
C	3.338181	0.783744	-0.055373
C	4.574503	-0.631890	-1.535069
C	4.320746	0.629852	-1.023329
C	1.858655	2.501279	0.600836
C	1.649737	3.414153	1.625598
C	0.812001	2.135129	-0.237711
C	0.390172	3.962078	1.808507
C	-0.446478	2.680360	-0.033522
C	-0.664699	3.594760	0.986052
H	-2.280033	-0.436607	0.883481
H	-1.356532	-2.237820	-1.439549
H	-4.835618	-2.862501	-0.541173
H	-3.670619	-4.166396	-0.770377
H	-3.647009	-2.764501	-1.832019
H	-4.038932	-2.824381	1.900978
H	-2.376663	-2.395585	2.293249
H	-2.744797	-3.987576	1.634517
H	-3.002031	-0.507929	-2.117849
H	-3.960110	2.738648	-2.175721
H	-5.459254	1.849020	-2.011771
H	-4.178350	1.222672	-3.050492
H	-3.606438	1.120831	1.231455
H	-5.166772	1.623943	0.594341
H	-3.774490	2.666391	0.406367
H	2.462592	-3.675363	-0.052544
H	1.958898	-2.796575	1.395727
H	1.881623	-0.184557	1.186725
H	4.024894	-2.703148	-1.533765
H	5.339949	-0.757860	-2.289138
H	4.874767	1.493638	-1.366239
H	2.474370	3.689623	2.269803
H	0.966728	1.428970	-1.042863
H	0.233050	4.674450	2.607762
H	-1.260084	2.377801	-0.680436
H	-1.648490	4.017898	1.138273

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	C10	1.336384
O1	C14	1.431092
O2	C10	1.204267
O3	C21	1.365366
O3	C18	1.363287
C4	C6	1.517169
C4	C8	1.509336
C4	C5	1.499228
C4	C7	1.510554
C5	H27	1.084820
C5	C6	1.514629
C5	C9	1.476420
C6	H28	1.084640
C6	C10	1.479120
C7	H31	1.089196
C7	H29	1.091309
C7	H30	1.091275
C8	H34	1.091962
C8	H32	1.091572
C8	H33	1.086651
C9	C11	1.335613
C9	H35	1.086303
C11	C12	1.499839
C11	C13	1.498930
C12	H36	1.093324
C12	H37	1.092835
C12	H38	1.089300
C13	H41	1.092829
C13	H40	1.093028
C13	H39	1.087250
C14	H42	1.089945
C14	H43	1.090498
C14	C15	1.502693
C15	C17	1.389993
C15	C16	1.390713
C16	H44	1.082902
C16	C18	1.387404
C17	H45	1.082903
C17	C19	1.386641
C18	C20	1.387824
C19	H46	1.081848
C19	C20	1.385014
C20	H47	1.081967
C21	C22	1.388208
C21	C23	1.390220
C22	H48	1.082083
C22	C24	1.385706
C23	C25	1.386629
C23	H49	1.082068
C24	C26	1.387122
C24	H50	1.082114
C25	C26	1.386823
C25	H51	1.082587
C26	H52	1.081694

Total SCF energy

	Value	Units
Total Energy	-1117.84792354	Eh
Nuclear Repulsion	2313.60591209	Eh
Electronic Energy	-3431.45383563	Eh
One Electron Energy	-6115.92021995	Eh
Two Electron Energy	2684.46638431	Eh
Potential Energy	-2230.69356295	Eh
Kinetic Energy	1112.84563941	Eh
Virial Ratio	2.00449504
Dispersion correction	-0.026782755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74459	30.24093	-0.50366
y	-3.18541	2.84396	-0.34145
z	-3.83032	3.23122	-0.59910
μ [Debye]			2.17049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84792354	Eh
Final Single Point Energy	-1117.8747063
Nuclear Repulsion	2313.60591209	Eh
Dispersion correction	-0.026782755	Eh

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