Phenothrin_RR_CONF510_gas

Title:	Phenothrin_RR_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461624
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_CONF510_gas
O	0.017660	-1.822184	-1.722615
O	-0.923351	0.065361	-0.974701
O	3.086478	1.767237	1.399748
C	-2.433202	-1.999714	0.854677
C	-3.341667	-1.469542	-0.214345
C	-2.002453	-2.035219	-0.603356
C	-2.754948	-3.336854	1.475990
C	-1.794951	-1.032002	1.821204
C	-4.582363	-2.173839	-0.624398
C	-0.944411	-1.131011	-1.101376
C	-5.795135	-1.933416	-0.125033
C	-7.004417	-2.666039	-0.621143
C	-6.053673	-0.921901	0.949640
C	1.183487	-1.098720	-2.119492
C	2.096651	-0.868376	-0.948175
C	2.180832	0.385345	-0.357866
C	2.827399	-1.929973	-0.423423
C	3.004527	0.575537	0.745131
C	3.637183	-1.732986	0.682527
C	3.735350	-0.480875	1.268726
C	3.032977	2.941746	0.707885
C	3.737478	3.139030	-0.473704
C	2.290259	3.972817	1.264146
C	3.686420	4.376877	-1.095427
C	2.256955	5.208707	0.637258
C	2.950600	5.416536	-0.545380
H	-3.384026	-0.384975	-0.263955
H	-1.997291	-3.023258	-1.051929
H	-1.856383	-3.790511	1.897674
H	-3.182326	-4.038791	0.761050
H	-3.479441	-3.216830	2.283833
H	-1.629527	-0.047517	1.390897
H	-0.832390	-1.408293	2.173122
H	-2.439471	-0.911108	2.694313
H	-4.486820	-2.927786	-1.400693
H	-6.755956	-3.385229	-1.400610
H	-7.744241	-1.972621	-1.029163
H	-7.498425	-3.205748	0.190753
H	-6.570606	-1.381725	1.795546
H	-6.706250	-0.124144	0.585501
H	-5.142545	-0.463293	1.328941
H	0.913404	-0.157825	-2.601889
H	1.664708	-1.735588	-2.861847
H	1.584986	1.201721	-0.745491
H	2.759635	-2.910343	-0.878416
H	4.207480	-2.557330	1.089832
H	4.369110	-0.316625	2.130145
H	4.323619	2.336738	-0.903373
H	1.748069	3.801400	2.184650
H	4.235086	4.529429	-2.015549
H	1.678256	6.011071	1.075591
H	2.919050	6.380199	-1.035235

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	1.428308
O1	C10	1.337624
O2	C10	1.203244
O3	C21	1.364188
O3	C18	1.362126
C4	C6	1.520745
C4	C7	1.509137
C4	C5	1.499733
C4	C8	1.509306
C5	H27	1.086527
C5	C6	1.504930
C5	C9	1.484421
C6	H28	1.085111
C6	C10	1.478198
C7	H29	1.091348
C7	H31	1.091745
C7	H30	1.089269
C8	H32	1.087079
C8	H33	1.091771
C8	H34	1.091944
C9	C11	1.333411
C9	H35	1.086369
C11	C13	1.498308
C11	C12	1.498407
C12	H37	1.093000
C12	H36	1.089282
C12	H38	1.092934
C13	H41	1.088276
C13	H40	1.093101
C13	H39	1.092801
C14	C15	1.502967
C14	H42	1.091300
C14	H43	1.090076
C15	C16	1.388297
C15	C17	1.391526
C16	H44	1.082476
C16	C18	1.389694
C17	H45	1.082929
C17	C19	1.384803
C18	C20	1.387177
C19	C20	1.386019
C19	H46	1.081979
C20	H47	1.081976
C21	C23	1.387142
C21	C22	1.389746
C22	H48	1.082520
C22	C24	1.386150
C23	C25	1.386190
C23	H49	1.081980
C24	C26	1.387398
C24	H50	1.082096
C25	H51	1.082043
C25	C26	1.386712
C26	H52	1.081480

Total SCF energy

	Value	Units
Total Energy	-1117.84720446	Eh
Nuclear Repulsion	2213.73602113	Eh
Electronic Energy	-3331.58322559	Eh
One Electron Energy	-5916.46297096	Eh
Two Electron Energy	2584.87974537	Eh
Potential Energy	-2230.70924432	Eh
Kinetic Energy	1112.86203986	Eh
Virial Ratio	2.00447959
Dispersion correction	-0.024180927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.23038	31.06359	-0.16679
y	-12.91082	12.41620	-0.49462
z	5.14295	-5.25692	-0.11397
μ [Debye]			1.35803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84720446	Eh
Final Single Point Energy	-1117.87138538
Nuclear Repulsion	2213.73602113	Eh
Dispersion correction	-0.024180927	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License