Phenothrin_RS_CONF5_gas

Title:	Phenothrin_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410264
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_RS_CONF5_gas
O	-1.525885	2.085355	0.907280
O	-2.213577	1.223658	-1.032091
O	3.371341	1.046888	-0.206655
C	-3.539222	-1.012268	0.668563
C	-2.117033	-1.476858	0.577023
C	-2.428119	-0.042694	1.002655
C	-4.341543	-1.495866	1.854561
C	-4.368240	-0.873229	-0.584293
C	-1.455354	-1.792800	-0.705213
C	-2.068507	1.115318	0.156483
C	-0.935359	-2.977151	-1.040665
C	-0.253851	-3.165615	-2.363292
C	-0.977293	-4.206261	-0.182775
C	-1.015652	3.216220	0.209966
C	0.224913	2.891342	-0.576008
C	1.218805	2.109104	-0.001276
C	0.394801	3.386111	-1.861210
C	2.362879	1.803126	-0.725030
C	1.558200	3.107418	-2.561789
C	2.542325	2.307451	-2.005950
C	3.083352	-0.009414	0.609306
C	2.019334	-0.870118	0.365637
C	3.931825	-0.229104	1.685316
C	1.806106	-1.942140	1.216911
C	3.714516	-1.315454	2.519384
C	2.647479	-2.172277	2.295413
H	-1.786624	-2.081884	1.415296
H	-2.282562	0.147307	2.059608
H	-3.728119	-1.599608	2.750838
H	-4.788005	-2.469594	1.644823
H	-5.151434	-0.801840	2.086631
H	-3.796421	-0.576755	-1.457088
H	-5.160708	-0.136857	-0.440415
H	-4.843059	-1.830776	-0.805343
H	-1.391775	-0.994791	-1.435157
H	0.795426	-3.440323	-2.225631
H	-0.285331	-2.263366	-2.972520
H	-0.715382	-3.974724	-2.935009
H	-1.579972	-4.981463	-0.663066
H	-1.400580	-4.037581	0.805380
H	0.021645	-4.631082	-0.055066
H	-0.793033	3.941696	0.993733
H	-1.777714	3.649489	-0.441900
H	1.094212	1.725488	1.003911
H	-0.387548	3.976213	-2.320886
H	1.689953	3.494463	-3.563454
H	3.442541	2.066562	-2.555608
H	1.352750	-0.712225	-0.472703
H	4.756849	0.448846	1.860100
H	0.969033	-2.599097	1.023443
H	4.380050	-1.483941	3.355702
H	2.473687	-3.012855	2.953588

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	1.423180
O1	C10	1.341308
O2	C10	1.202286
O3	C21	1.365468
O3	C18	1.362940
C4	C5	1.498948
C4	C7	1.511349
C4	C6	1.512032
C4	C8	1.508725
C5	H27	1.085324
C5	C9	1.477081
C5	C6	1.527993
C6	H28	1.083714
C6	C10	1.478621
C7	H29	1.091038
C7	H30	1.091542
C7	H31	1.091537
C8	H32	1.084733
C8	H33	1.091307
C8	H34	1.091427
C9	H35	1.083365
C9	C11	1.336267
C11	C13	1.499482
C11	C12	1.499771
C12	H36	1.093342
C12	H37	1.089129
C12	H38	1.092945
C13	H39	1.093087
C13	H40	1.088152
C13	H41	1.093005
C14	H42	1.090947
C14	H43	1.092424
C14	C15	1.504095
C15	C16	1.389257
C15	C17	1.387589
C16	H44	1.083091
C16	C18	1.387929
C17	H45	1.082401
C17	C19	1.386354
C18	C20	1.388273
C19	H46	1.081894
C19	C20	1.384704
C20	H47	1.081915
C21	C23	1.387792
C21	C22	1.390079
C22	H48	1.082626
C22	C24	1.385411
C23	H49	1.082049
C23	C25	1.386740
C24	H50	1.081533
C24	C26	1.387097
C25	C26	1.386678
C25	H51	1.082013
C26	H52	1.081651

Total SCF energy

	Value	Units
Total Energy	-1117.84514906	Eh
Nuclear Repulsion	2359.76213858	Eh
Electronic Energy	-3477.60728764	Eh
One Electron Energy	-6208.31728214	Eh
Two Electron Energy	2730.70999450	Eh
Potential Energy	-2230.70061723	Eh
Kinetic Energy	1112.85546818	Eh
Virial Ratio	2.00448367
Dispersion correction	-0.028266306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.66973	17.31152	-0.35821
y	-20.99078	20.64458	-0.34620
z	-0.43803	0.96573	0.52770
μ [Debye]			1.84457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84514906	Eh
Final Single Point Energy	-1117.87341536
Nuclear Repulsion	2359.76213858	Eh
Dispersion correction	-0.028266306	Eh

Report data

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