Phenothrin_RS_CONF318_gas

Title:	Phenothrin_RS_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406140
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_CONF318_gas
O	-1.902362	1.563316	-1.548981
O	-1.085774	-0.490631	-1.206554
O	3.695774	1.245245	-0.621486
C	-4.011780	-0.968248	-0.115140
C	-3.151590	-0.736024	1.090113
C	-3.085600	0.233036	-0.084499
C	-5.483694	-0.656417	0.019708
C	-3.741322	-2.135244	-1.032135
C	-2.057582	-1.647019	1.474486
C	-1.913646	0.352806	-0.977930
C	-1.814054	-2.095493	2.709624
C	-0.701349	-3.071516	2.958247
C	-2.580523	-1.719714	3.942305
C	-0.828118	1.866888	-2.440597
C	0.378539	2.363343	-1.697150
C	1.472263	1.533766	-1.494180
C	0.398371	3.663503	-1.200585
C	2.578783	2.006223	-0.798624
C	1.507075	4.127528	-0.513945
C	2.600728	3.300986	-0.304553
C	3.586286	-0.044527	-0.190502
C	4.573787	-0.927514	-0.606815
C	2.578403	-0.470353	0.665570
C	4.554311	-2.238240	-0.158846
C	2.569292	-1.786655	1.099250
C	3.551875	-2.676829	0.693965
H	-3.683449	-0.300282	1.928504
H	-3.582378	1.181284	0.084958
H	-5.921423	-0.402895	-0.947625
H	-5.664820	0.180954	0.694931
H	-6.023460	-1.520079	0.412622
H	-4.216089	-3.032162	-0.630877
H	-2.686349	-2.351875	-1.169294
H	-4.170128	-1.948073	-2.018348
H	-1.412228	-1.999022	0.680336
H	-0.193863	-3.355947	2.037106
H	-1.077696	-3.985403	3.425392
H	0.043290	-2.659250	3.644998
H	-3.062328	-2.599302	4.377730
H	-3.355073	-0.974980	3.774236
H	-1.907372	-1.325783	4.708106
H	-1.221666	2.648393	-3.090581
H	-0.581762	1.002730	-3.059188
H	1.455264	0.518185	-1.869529
H	-0.452765	4.314427	-1.357811
H	1.523073	5.139834	-0.132461
H	3.471373	3.653662	0.232364
H	5.352004	-0.579978	-1.273527
H	1.802472	0.208656	0.993324
H	5.327010	-2.921757	-0.485545
H	1.781842	-2.111017	1.765886
H	3.536719	-3.701624	1.039429

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	1.338492
O1	C14	1.428683
O2	C10	1.203755
O3	C18	1.363134
O3	C21	1.364275
C4	C6	1.517179
C4	C7	1.510614
C4	C5	1.498829
C4	C8	1.508611
C5	C6	1.524187
C5	H27	1.084271
C5	C9	1.474621
C6	H28	1.083826
C6	C10	1.478526
C7	H30	1.090836
C7	H29	1.091610
C7	H31	1.091623
C8	H33	1.085684
C8	H34	1.091569
C8	H32	1.091272
C9	C11	1.336413
C9	H35	1.082156
C11	C12	1.500849
C11	C13	1.499396
C12	H38	1.093653
C12	H36	1.089469
C12	H37	1.093184
C13	H41	1.093053
C13	H40	1.087568
C13	H39	1.093346
C14	H42	1.090004
C14	C15	1.501733
C14	H43	1.090924
C15	C17	1.391900
C15	C16	1.387670
C16	C18	1.389748
C16	H44	1.082858
C17	H45	1.082984
C17	C19	1.384203
C18	C20	1.386001
C19	C20	1.386756
C19	H46	1.081919
C20	H47	1.081981
C21	C22	1.388575
C21	C23	1.389250
C22	H48	1.082085
C22	C24	1.385301
C23	H49	1.081917
C23	C25	1.385934
C24	C26	1.387272
C24	H50	1.082124
C25	C26	1.386411
C25	H51	1.081523
C26	H52	1.081564

Total SCF energy

	Value	Units
Total Energy	-1117.84505412	Eh
Nuclear Repulsion	2285.02275498	Eh
Electronic Energy	-3402.86780910	Eh
One Electron Energy	-6058.99040307	Eh
Two Electron Energy	2656.12259397	Eh
Potential Energy	-2230.69968221	Eh
Kinetic Energy	1112.85462808	Eh
Virial Ratio	2.00448435
Dispersion correction	-0.025208441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.22776	22.33588	-0.89188
y	-15.79210	16.00170	0.20959
z	13.11988	-12.87653	0.24336
μ [Debye]			2.40948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84505412	Eh
Final Single Point Energy	-1117.87026256
Nuclear Repulsion	2285.02275498	Eh
Dispersion correction	-0.025208441	Eh

Report data

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