Phenothrin_RR_CONF254_gas

Title:	Phenothrin_RR_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461560
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_CONF254_gas
O	0.264360	-2.346131	0.846654
O	0.189608	-3.228400	-1.204296
O	2.741722	2.196144	0.236957
C	-2.777100	-2.123368	0.729283
C	-2.169695	-0.845068	0.248459
C	-1.746230	-2.157531	-0.381948
C	-4.183513	-2.456661	0.286427
C	-2.471577	-2.624874	2.119715
C	-2.955615	0.152886	-0.519872
C	-0.352808	-2.646482	-0.303211
C	-2.641447	0.685334	-1.703050
C	-3.533068	1.705181	-2.346687
C	-1.411103	0.343427	-2.488586
C	1.677554	-2.542686	0.887948
C	2.379933	-1.452190	0.129512
C	2.234523	-0.137130	0.557569
C	3.134901	-1.729568	-1.001310
C	2.830726	0.893608	-0.153272
C	3.752726	-0.695268	-1.688899
C	3.597435	0.617797	-1.277874
C	1.572218	2.693291	0.733422
C	0.326707	2.317246	0.243121
C	1.672122	3.652617	1.731554
C	-0.815351	2.906230	0.763496
C	0.522354	4.240196	2.235617
C	-0.725785	3.868424	1.758739
H	-1.437819	-0.413825	0.928544
H	-2.159856	-2.356590	-1.363950
H	-4.916545	-2.011893	0.962514
H	-4.341068	-3.536404	0.292809
H	-4.398380	-2.093457	-0.718258
H	-2.495057	-3.715694	2.154631
H	-3.232266	-2.260419	2.812764
H	-1.505170	-2.298297	2.492331
H	-3.869335	0.493474	-0.038465
H	-3.003215	2.649719	-2.493432
H	-4.423759	1.907730	-1.753002
H	-3.856971	1.373927	-3.336424
H	-0.714042	-0.296408	-1.954054
H	-0.877672	1.253016	-2.774889
H	-1.675511	-0.161410	-3.421358
H	1.949348	-3.528153	0.506966
H	1.931619	-2.505329	1.947447
H	1.649184	0.081506	1.443063
H	3.225599	-2.748939	-1.351791
H	4.343974	-0.910554	-2.568876
H	4.063810	1.430629	-1.818767
H	0.239697	1.574158	-0.538734
H	2.648804	3.936018	2.101366
H	-1.779208	2.603103	0.375785
H	0.606120	4.989508	3.011738
H	-1.621344	4.324607	2.158029

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	1.339140
O1	C14	1.427395
O2	C10	1.201997
O3	C21	1.364321
O3	C18	1.362645
C4	C8	1.509355
C4	C5	1.494719
C4	C7	1.511689
C4	C6	1.516145
C5	C6	1.516343
C5	H27	1.088177
C5	C9	1.484559
C6	H28	1.083992
C6	C10	1.478816
C7	H31	1.089714
C7	H30	1.091196
C7	H29	1.091901
C8	H34	1.086019
C8	H33	1.091692
C8	H32	1.091631
C9	C11	1.334958
C9	H35	1.087491
C11	C13	1.499238
C11	C12	1.499781
C12	H36	1.092900
C12	H37	1.089412
C12	H38	1.092805
C13	H41	1.093085
C13	H40	1.092644
C13	H39	1.086742
C14	H43	1.090176
C14	C15	1.502579
C14	H42	1.090947
C15	C16	1.390597
C15	C17	1.387686
C16	C18	1.386785
C16	H44	1.083754
C17	H45	1.081749
C17	C19	1.387178
C18	C20	1.388756
C19	H46	1.081796
C19	C20	1.384629
C20	H47	1.082020
C21	C23	1.388004
C21	C22	1.390361
C22	H48	1.082150
C22	C24	1.386358
C23	H49	1.082120
C23	C25	1.386108
C24	C26	1.387209
C24	H50	1.082232
C25	C26	1.386895
C25	H51	1.082058
C26	H52	1.081463

Total SCF energy

	Value	Units
Total Energy	-1117.84329998	Eh
Nuclear Repulsion	2370.20865872	Eh
Electronic Energy	-3488.05195870	Eh
One Electron Energy	-6228.92018051	Eh
Two Electron Energy	2740.86822180	Eh
Potential Energy	-2230.70947874	Eh
Kinetic Energy	1112.86617876	Eh
Virial Ratio	2.00447234
Dispersion correction	-0.029665652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03460	23.49552	-0.53909
y	-2.11510	2.42423	0.30913
z	-2.89136	3.31167	0.42031
μ [Debye]			1.90692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84329998	Eh
Final Single Point Energy	-1117.87296563
Nuclear Repulsion	2370.20865872	Eh
Dispersion correction	-0.029665652	Eh

Report data

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