Phenothrin_RS_CONF249_gas

Title:	Phenothrin_RS_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410308
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_CONF249_gas
O	-1.892760	1.248725	-0.679096
O	-3.984768	1.835277	-1.177269
O	2.852061	0.852993	0.737254
C	-2.782646	-1.617307	-0.565820
C	-2.996307	-1.085791	0.816986
C	-3.599319	-0.352606	-0.371394
C	-3.599711	-2.827180	-0.962169
C	-1.421039	-1.599876	-1.218615
C	-1.953411	-0.472755	1.679865
C	-3.201999	1.010747	-0.786246
C	-0.898547	-1.102502	2.199851
C	0.029786	-0.397597	3.142388
C	-0.546409	-2.528804	1.913613
C	-1.422294	2.541603	-1.017284
C	0.078617	2.538907	-0.944576
C	0.769524	1.656353	-0.123706
C	0.790350	3.469838	-1.695272
C	2.156258	1.700609	-0.081824
C	2.172475	3.518502	-1.627481
C	2.868128	2.624635	-0.827530
C	2.853108	-0.483888	0.488776
C	2.395768	-1.051910	-0.694174
C	3.371084	-1.292647	1.495847
C	2.455868	-2.429657	-0.854420
C	3.426036	-2.663998	1.318327
C	2.965814	-3.243899	0.143657
H	-3.756098	-1.616199	1.388350
H	-4.669112	-0.474567	-0.493717
H	-3.737230	-2.868595	-2.044095
H	-4.588892	-2.822870	-0.502749
H	-3.097503	-3.747238	-0.655608
H	-1.505206	-1.377635	-2.283992
H	-0.963958	-2.586670	-1.126877
H	-0.734046	-0.886744	-0.775923
H	-2.121429	0.558066	1.977189
H	1.059533	-0.436965	2.782336
H	0.025528	-0.880096	4.123201
H	-0.240369	0.648440	3.282455
H	-1.294689	-3.038434	1.310279
H	-0.431772	-3.087816	2.845726
H	0.412903	-2.592690	1.393356
H	-1.837245	3.282391	-0.325982
H	-1.753283	2.824248	-2.020015
H	0.239677	0.928706	0.479830
H	0.260722	4.159613	-2.341396
H	2.715722	4.246586	-2.214932
H	3.948682	2.640909	-0.777407
H	1.999469	-0.436813	-1.490621
H	3.731390	-0.837484	2.409379
H	2.098222	-2.864291	-1.778675
H	3.830550	-3.283392	2.107975
H	3.006876	-4.316001	0.008773

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	1.334999
O1	C14	1.416772
O2	C10	1.202280
O3	C18	1.368753
O3	C21	1.359777
C4	C5	1.496767
C4	C7	1.512772
C4	C8	1.510106
C4	C6	1.517967
C5	C9	1.485936
C5	C6	1.520997
C5	H27	1.088610
C6	H28	1.083649
C6	C10	1.479424
C7	H29	1.091417
C7	H31	1.092108
C7	H30	1.090672
C8	H32	1.091560
C8	H33	1.091376
C8	H34	1.084663
C9	H35	1.085921
C9	C11	1.334056
C11	C13	1.496753
C11	C12	1.499023
C12	H37	1.093077
C12	H36	1.091589
C12	H38	1.089402
C13	H40	1.092918
C13	H39	1.087960
C13	H41	1.093173
C14	H43	1.093120
C14	H42	1.094920
C14	C15	1.502673
C15	C17	1.391668
C15	C16	1.389274
C16	C18	1.388072
C16	H44	1.083727
C17	C19	1.384642
C17	H45	1.083407
C18	C20	1.384435
C19	H46	1.081814
C19	C20	1.386670
C20	H47	1.081838
C21	C22	1.389669
C21	C23	1.391611
C22	H48	1.081538
C22	C24	1.388336
C23	C25	1.383885
C23	H49	1.082374
C24	H50	1.082157
C24	C26	1.385349
C25	H51	1.082046
C25	C26	1.388502
C26	H52	1.081334

Total SCF energy

	Value	Units
Total Energy	-1117.84121283	Eh
Nuclear Repulsion	2404.86318160	Eh
Electronic Energy	-3522.70439443	Eh
One Electron Energy	-6297.99432786	Eh
Two Electron Energy	2775.28993343	Eh
Potential Energy	-2230.69636928	Eh
Kinetic Energy	1112.85515644	Eh
Virial Ratio	2.00448042
Dispersion correction	-0.032645479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36892	7.06676	0.69783
y	-17.28228	16.60940	-0.67289
z	4.61502	-4.59163	0.02338
μ [Debye]			2.46475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84121283	Eh
Final Single Point Energy	-1117.87385831
Nuclear Repulsion	2404.8631816	Eh
Dispersion correction	-0.032645479	Eh

Report data

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