Phenothrin_RR_CONF390_gas

Title:	Phenothrin_RR_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461592
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_CONF390_gas
O	-0.093684	-0.751262	1.697530
O	-0.483631	-2.728808	0.724684
O	4.046376	1.778258	-0.647367
C	-2.554630	-1.021934	-0.890573
C	-3.255756	-1.856624	0.139665
C	-2.102195	-0.978886	0.559264
C	-3.243165	0.218481	-1.406580
C	-1.719672	-1.712976	-1.940581
C	-4.623992	-1.543319	0.608161
C	-0.830828	-1.605378	0.980943
C	-5.715122	-2.277153	0.381993
C	-7.052739	-1.859226	0.914693
C	-5.721434	-3.551010	-0.407277
C	1.220396	-1.171343	2.072390
C	2.189139	-0.958764	0.943822
C	2.660846	0.324522	0.689787
C	2.589907	-2.013427	0.132717
C	3.517298	0.551019	-0.378431
C	3.458252	-1.779662	-0.922736
C	3.918812	-0.501213	-1.189884
C	3.298880	2.907230	-0.486389
C	1.956849	2.973042	-0.842284
C	3.951857	4.030847	0.000350
C	1.273777	4.170334	-0.696243
C	3.258905	5.224081	0.130005
C	1.916670	5.299396	-0.210467
H	-3.001694	-2.911053	0.101072
H	-2.348141	-0.063993	1.088146
H	-2.515442	0.915265	-1.826082
H	-3.801276	0.746402	-0.634402
H	-3.949670	-0.042671	-2.196476
H	-0.904613	-1.069874	-2.278948
H	-2.341573	-1.939782	-2.808566
H	-1.283504	-2.644978	-1.591036
H	-4.740799	-0.631068	1.186354
H	-6.998056	-0.928007	1.477211
H	-7.470469	-2.624432	1.573776
H	-7.772663	-1.720873	0.104123
H	-6.397324	-3.466382	-1.261900
H	-6.090921	-4.382574	0.197840
H	-4.742237	-3.826507	-0.792481
H	1.216530	-2.211860	2.399796
H	1.479245	-0.545928	2.926611
H	2.357122	1.145980	1.328156
H	2.213589	-3.009566	0.319798
H	3.771566	-2.600427	-1.554047
H	4.591699	-0.311681	-2.015736
H	1.447461	2.100537	-1.230391
H	4.997972	3.963204	0.268377
H	0.228899	4.219066	-0.973037
H	3.772775	6.098126	0.507844
H	1.377275	6.230603	-0.103377

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	1.429613
O1	C10	1.336560
O2	C10	1.203457
O3	C21	1.363540
O3	C18	1.363219
C4	C8	1.509043
C4	C6	1.519401
C4	C7	1.509627
C4	C5	1.499892
C5	H27	1.085291
C5	C6	1.509036
C5	C9	1.479770
C6	H28	1.085005
C6	C10	1.478743
C7	H30	1.089242
C7	H31	1.091460
C7	H29	1.091362
C8	H32	1.091968
C8	H33	1.091604
C8	H34	1.086762
C9	H35	1.086348
C9	C11	1.334252
C11	C12	1.499217
C11	C13	1.498566
C12	H38	1.092912
C12	H37	1.092899
C12	H36	1.089305
C13	H39	1.092872
C13	H41	1.087707
C13	H40	1.092788
C14	H43	1.089881
C14	H42	1.090819
C14	C15	1.502438
C15	C16	1.390634
C15	C17	1.389540
C16	H44	1.083770
C16	C18	1.387768
C17	H45	1.081160
C17	C19	1.386597
C18	C20	1.388114
C19	H46	1.081838
C19	C20	1.384888
C20	H47	1.082003
C21	C22	1.389978
C21	C23	1.387735
C22	C24	1.386154
C22	H48	1.082298
C23	H49	1.082022
C23	C25	1.385929
C24	C26	1.387109
C24	H50	1.082017
C25	C26	1.386791
C25	H51	1.082026
C26	H52	1.081463

Total SCF energy

	Value	Units
Total Energy	-1117.84791042	Eh
Nuclear Repulsion	2215.07320346	Eh
Electronic Energy	-3332.92111388	Eh
One Electron Energy	-5918.80349372	Eh
Two Electron Energy	2585.88237984	Eh
Potential Energy	-2230.70962152	Eh
Kinetic Energy	1112.86171110	Eh
Virial Ratio	2.00448052
Dispersion correction	-0.023758507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.50090	33.91775	-0.58315
y	-8.78444	9.23209	0.44765
z	-5.45425	5.44970	-0.00455
μ [Debye]			1.86866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84791042	Eh
Final Single Point Energy	-1117.87166893
Nuclear Repulsion	2215.07320346	Eh
Dispersion correction	-0.023758507	Eh

Report data

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