Phenothrin_RR_CONF379_gas

Title:	Phenothrin_RR_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461587
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_CONF379_gas
O	-0.418404	-0.348223	1.404890
O	-0.741923	-2.560563	1.252074
O	4.272841	1.698237	-0.711069
C	-2.720132	-1.662357	-1.005168
C	-3.484503	-2.039634	0.230043
C	-2.349859	-1.048975	0.334397
C	-3.363427	-0.730827	-2.003649
C	-1.828943	-2.696178	-1.649749
C	-4.871940	-1.584841	0.471988
C	-1.105823	-1.433081	1.036374
C	-5.955389	-2.361847	0.524054
C	-7.311571	-1.781761	0.793019
C	-5.936220	-3.846544	0.321866
C	0.857246	-0.538209	2.023505
C	1.952033	-0.581583	0.995339
C	2.582168	0.600944	0.624403
C	2.328624	-1.780770	0.399974
C	3.579314	0.585443	-0.342217
C	3.326138	-1.785370	-0.562889
C	3.951422	-0.609599	-0.942664
C	3.692187	2.930816	-0.627590
C	2.447153	3.191549	-1.187189
C	4.412659	3.942183	-0.010797
C	1.927267	4.474063	-1.118377
C	3.885790	5.224138	0.041103
C	2.641071	5.494904	-0.506193
H	-3.236873	-3.021708	0.619641
H	-2.623723	-0.005508	0.449309
H	-2.603604	-0.234436	-2.609654
H	-3.968460	0.042183	-1.531645
H	-4.016909	-1.288332	-2.677019
H	-0.989003	-2.223236	-2.162756
H	-2.398596	-3.253196	-2.396055
H	-1.425223	-3.411308	-0.937996
H	-5.010401	-0.517875	0.623005
H	-7.275894	-0.702666	0.937829
H	-7.758587	-2.224300	1.686968
H	-7.998098	-1.988204	-0.032030
H	-4.946807	-4.240987	0.101602
H	-6.592287	-4.126908	-0.505982
H	-6.315849	-4.364965	1.205871
H	0.857231	-1.439294	2.637694
H	0.984324	0.322515	2.679900
H	2.295448	1.531583	1.099374
H	1.840578	-2.702228	0.685705
H	3.620636	-2.717212	-1.027157
H	4.731733	-0.609819	-1.692329
H	1.890233	2.400658	-1.673239
H	5.381850	3.721462	0.416869
H	0.958140	4.676806	-1.554715
H	4.451594	6.012908	0.518897
H	2.230878	6.494460	-0.459910

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	1.430406
O1	C10	1.336138
O2	C10	1.204228
O3	C21	1.365056
O3	C18	1.362109
C4	C6	1.519136
C4	C7	1.509484
C4	C5	1.500782
C4	C8	1.509466
C5	H27	1.085162
C5	C6	1.509872
C5	C9	1.479985
C6	H28	1.084910
C6	C10	1.479167
C7	H30	1.089219
C7	H31	1.091457
C7	H29	1.091319
C8	H32	1.091948
C8	H34	1.086735
C8	H33	1.091671
C9	H35	1.086459
C9	C11	1.334283
C11	C13	1.498523
C11	C12	1.499357
C12	H38	1.092998
C12	H36	1.089352
C12	H37	1.093073
C13	H41	1.092860
C13	H40	1.092868
C13	H39	1.087676
C14	H43	1.089885
C14	H42	1.090496
C14	C15	1.502520
C15	C16	1.390336
C15	C17	1.390802
C16	H44	1.083464
C16	C18	1.388847
C17	C19	1.386420
C17	H45	1.081164
C18	C20	1.388210
C19	H46	1.081944
C19	C20	1.384791
C20	H47	1.082073
C21	C22	1.389691
C21	C23	1.386498
C22	C24	1.385590
C22	H48	1.082549
C23	H49	1.082103
C23	C25	1.386973
C24	C26	1.387949
C24	H50	1.081990
C25	C26	1.386424
C25	H51	1.081933
C26	H52	1.081440

Total SCF energy

	Value	Units
Total Energy	-1117.84811117	Eh
Nuclear Repulsion	2183.34392769	Eh
Electronic Energy	-3301.19203887	Eh
One Electron Energy	-5855.36047806	Eh
Two Electron Energy	2554.16843919	Eh
Potential Energy	-2230.69828920	Eh
Kinetic Energy	1112.85017803	Eh
Virial Ratio	2.00449111
Dispersion correction	-0.023225056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.20839	34.65121	-0.55717
y	-12.34830	12.89406	0.54575
z	-5.19096	5.00576	-0.18520
μ [Debye]			2.03754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84811117	Eh
Final Single Point Energy	-1117.87133623
Nuclear Repulsion	2183.34392769	Eh
Dispersion correction	-0.023225056	Eh

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