Phenothrin_RR_CONF239_gas

Title:	Phenothrin_RR_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461556
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_CONF239_gas
O	-0.004155	-2.332709	1.026740
O	-0.386811	-1.985508	-1.149292
O	3.001694	1.757361	1.158675
C	-2.463070	0.030704	0.228065
C	-3.134080	-1.064929	-0.533250
C	-2.059878	-1.416247	0.466105
C	-3.205019	0.688099	1.367038
C	-1.533697	0.969368	-0.501503
C	-4.549615	-1.440559	-0.281964
C	-0.756772	-1.927150	-0.007527
C	-5.036388	-2.681619	-0.316608
C	-6.488076	-2.956122	-0.064165
C	-4.197573	-3.887910	-0.610646
C	1.304709	-2.790921	0.719044
C	2.221674	-1.684268	0.276658
C	2.184997	-0.444239	0.905937
C	3.126443	-1.898116	-0.752698
C	3.047687	0.559028	0.501482
C	3.999278	-0.891901	-1.139495
C	3.965257	0.344687	-0.518851
C	2.644625	2.877904	0.472491
C	2.996959	4.093510	1.047341
C	1.936273	2.848010	-0.723344
C	2.641139	5.276704	0.423051
C	1.592556	4.043716	-1.338418
C	1.941765	5.260950	-0.775955
H	-2.808239	-1.156060	-1.567020
H	-2.387477	-1.828531	1.414139
H	-3.854657	-0.007971	1.897652
H	-3.826408	1.508236	1.001199
H	-2.503478	1.105752	2.090744
H	-0.772575	1.372692	0.169652
H	-2.099900	1.814981	-0.896462
H	-1.024942	0.493965	-1.337868
H	-5.239276	-0.624844	-0.083447
H	-7.047844	-2.045104	0.144224
H	-6.617449	-3.631474	0.785295
H	-6.951737	-3.446136	-0.923882
H	-4.596648	-4.429203	-1.472041
H	-4.213649	-4.588337	0.228336
H	-3.160185	-3.643228	-0.826850
H	1.273199	-3.579024	-0.037280
H	1.665367	-3.234359	1.648561
H	1.483792	-0.244921	1.706901
H	3.142864	-2.851606	-1.265247
H	4.703315	-1.068407	-1.941705
H	4.637540	1.136749	-0.822543
H	3.546352	4.101123	1.979631
H	1.648986	1.908068	-1.176113
H	2.920357	6.218717	0.876433
H	1.041506	4.014663	-2.269282
H	1.671037	6.187197	-1.263918

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	1.420479
O1	C10	1.341871
O2	C10	1.201626
O3	C21	1.361603
O3	C18	1.367487
C4	C6	1.520820
C4	C7	1.509939
C4	C5	1.493408
C4	C8	1.509004
C5	C6	1.508657
C5	H27	1.087730
C5	C9	1.485928
C6	H28	1.084467
C6	C10	1.477645
C7	H31	1.091029
C7	H30	1.092056
C7	H29	1.089997
C8	H32	1.091983
C8	H33	1.091623
C8	H34	1.088277
C9	C11	1.333558
C9	H35	1.086477
C11	C13	1.498401
C11	C12	1.498825
C12	H36	1.089367
C12	H37	1.092895
C12	H38	1.092799
C13	H41	1.087560
C13	H39	1.092822
C13	H40	1.093045
C14	C15	1.503732
C14	H43	1.091198
C14	H42	1.092760
C15	C16	1.391046
C15	C17	1.387051
C16	C18	1.383605
C16	H44	1.083033
C17	H45	1.082645
C17	C19	1.387055
C18	C20	1.388869
C19	C20	1.384018
C19	H46	1.081833
C20	H47	1.082384
C21	C22	1.390068
C21	C23	1.390208
C22	C24	1.384303
C22	H48	1.082153
C23	H49	1.082139
C23	C25	1.387865
C24	H50	1.082084
C24	C26	1.388160
C25	H51	1.082131
C25	C26	1.385630
C26	H52	1.081358

Total SCF energy

	Value	Units
Total Energy	-1117.84625350	Eh
Nuclear Repulsion	2264.08576842	Eh
Electronic Energy	-3381.93202192	Eh
One Electron Energy	-6016.94191320	Eh
Two Electron Energy	2635.00989128	Eh
Potential Energy	-2230.70843886	Eh
Kinetic Energy	1112.86218535	Eh
Virial Ratio	2.00447860
Dispersion correction	-0.026030307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51402	28.22529	-0.28874
y	-6.11068	5.92271	-0.18797
z	-1.85587	2.03168	0.17581
μ [Debye]			0.98315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8462535	Eh
Final Single Point Energy	-1117.87228381
Nuclear Repulsion	2264.08576842	Eh
Dispersion correction	-0.026030307	Eh

Report data

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