Phenothrin_RR_CONF157_gas

Title:	Phenothrin_RR_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461522
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_CONF157_gas
O	0.652986	-2.719575	-1.037885
O	0.085426	-2.383881	1.099975
O	2.304758	2.036423	-0.793697
C	-2.857744	-2.657521	0.086375
C	-2.485348	-1.212894	-0.005305
C	-1.577412	-2.272244	-0.625458
C	-3.949212	-3.211028	-0.800469
C	-2.822701	-3.320427	1.442626
C	-3.163512	-0.241933	-0.881993
C	-0.229978	-2.463334	-0.056814
C	-3.158871	1.087548	-0.752157
C	-3.888814	1.952250	-1.736358
C	-2.447878	1.845125	0.326220
C	2.010794	-2.858668	-0.664681
C	2.683187	-1.556050	-0.320553
C	2.158952	-0.331571	-0.711870
C	3.887611	-1.587970	0.373192
C	2.832782	0.837279	-0.395332
C	4.563516	-0.414894	0.665709
C	4.037491	0.810602	0.287879
C	1.534081	2.737979	0.080947
C	1.087489	3.980267	-0.359951
C	1.186752	2.279333	1.345935
C	0.302256	4.761802	0.468910
C	0.401306	3.079333	2.165201
C	-0.045033	4.318882	1.738621
H	-2.087267	-0.809589	0.919202
H	-1.614874	-2.342463	-1.706555
H	-4.932779	-2.995293	-0.379593
H	-3.853210	-4.294834	-0.883410
H	-3.926472	-2.807898	-1.812040
H	-2.079632	-2.889641	2.107565
H	-2.608781	-4.386899	1.349521
H	-3.799886	-3.221348	1.918932
H	-3.705664	-0.655937	-1.726622
H	-3.205737	2.657090	-2.217012
H	-4.655002	2.552563	-1.239135
H	-4.375291	1.369368	-2.517729
H	-1.946833	1.213703	1.055545
H	-3.143895	2.490050	0.868141
H	-1.687246	2.503196	-0.101189
H	2.493513	-3.302744	-1.537282
H	2.116750	-3.560361	0.166755
H	1.227250	-0.265941	-1.259488
H	4.300395	-2.537613	0.692137
H	5.501395	-0.452883	1.203637
H	4.549332	1.734992	0.521012
H	1.364134	4.323501	-1.348359
H	1.514370	1.310399	1.698207
H	-0.039099	5.727236	0.118823
H	0.136157	2.717125	3.149920
H	-0.656892	4.933099	2.384947

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	1.415016
O1	C10	1.344539
O2	C10	1.201646
O3	C21	1.360561
O3	C18	1.369471
C4	C8	1.509996
C4	C5	1.494668
C4	C6	1.514726
C4	C7	1.511345
C5	H27	1.084360
C5	C6	1.526814
C5	C9	1.473517
C6	C10	1.474941
C6	H28	1.084023
C7	H30	1.091206
C7	H29	1.091367
C7	H31	1.089177
C8	H33	1.091693
C8	H34	1.091593
C8	H32	1.086219
C9	C11	1.335814
C9	H35	1.085692
C11	C13	1.497441
C11	C12	1.499726
C12	H37	1.093001
C12	H38	1.089473
C12	H36	1.092896
C13	H39	1.087039
C13	H40	1.092724
C13	H41	1.092839
C14	H43	1.093108
C14	C15	1.505772
C14	H42	1.091629
C15	C16	1.388272
C15	C17	1.390301
C16	H44	1.082710
C16	C18	1.385804
C17	H45	1.083484
C17	C19	1.385107
C18	C20	1.385212
C19	C20	1.386109
C19	H46	1.081863
C20	H47	1.082049
C21	C22	1.391803
C21	C23	1.389672
C22	C24	1.383618
C22	H48	1.082263
C23	H49	1.081787
C23	C25	1.388568
C24	C26	1.388868
C24	H50	1.082195
C25	C26	1.384800
C25	H51	1.082206
C26	H52	1.081375

Total SCF energy

	Value	Units
Total Energy	-1117.84737134	Eh
Nuclear Repulsion	2318.51073319	Eh
Electronic Energy	-3436.35810453	Eh
One Electron Energy	-6125.81589678	Eh
Two Electron Energy	2689.45779225	Eh
Potential Energy	-2230.70315843	Eh
Kinetic Energy	1112.85578709	Eh
Virial Ratio	2.00448538
Dispersion correction	-0.026736307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.19722	25.07154	-0.12568
y	-2.14212	1.94796	-0.19416
z	0.64370	-0.83157	-0.18787
μ [Debye]			0.75740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84737134	Eh
Final Single Point Energy	-1117.87410764
Nuclear Repulsion	2318.51073319	Eh
Dispersion correction	-0.026736307	Eh

Report data

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