Cyphenothrin_RS_CONF4_gas

Title:	Cyphenothrin_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458958
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF4_gas
O	-1.986693	3.125068	-1.088179
O	-2.132980	-1.991692	0.496889
O	-1.735486	-0.072837	1.574780
O	3.109225	-0.059700	0.796992
N	-1.449946	-5.146586	1.195839
C	-3.486331	1.265655	-0.480843
C	-4.519490	0.785624	0.477009
C	-3.487613	-0.196383	-0.053604
C	-2.382630	2.199692	-0.092475
C	-1.041814	2.146628	-0.679546
C	-4.516747	1.222662	1.921506
C	-5.915121	0.586339	-0.068323
C	-2.376641	-0.695755	0.770860
C	0.121288	2.671616	0.120092
C	-0.680338	1.113188	-1.715046
C	-0.999781	-2.573723	1.133004
C	0.268104	-2.246590	0.381563
C	-1.260648	-4.014582	1.159654
C	1.140764	-1.303570	0.900593
C	0.525997	-2.834690	-0.851343
C	2.287095	-0.957094	0.195382
C	1.672803	-2.485260	-1.542876
C	2.561898	-1.552650	-1.028881
C	3.919281	0.763242	0.065955
C	5.214467	0.945016	0.526462
C	3.463308	1.452674	-1.050878
C	6.055517	1.829895	-0.130513
C	4.317774	2.327910	-1.703057
C	5.614269	2.521550	-1.248423
H	-3.824613	1.416297	-1.501231
H	-3.850312	-0.910908	-0.782831
H	-2.462075	2.628220	0.905414
H	-5.038851	2.176581	2.014022
H	-5.053245	0.496165	2.533788
H	-3.525859	1.340852	2.349410
H	-6.484308	1.514966	-0.001883
H	-6.451976	-0.176244	0.498004
H	-5.906746	0.279634	-1.114854
H	-0.197729	3.414059	0.851061
H	0.864668	3.141288	-0.526815
H	0.611363	1.860393	0.659196
H	-1.548362	0.735604	-2.253132
H	-0.172767	0.263968	-1.254210
H	0.001266	1.542035	-2.453084
H	-0.918673	-2.230144	2.168780
H	0.937147	-0.824002	1.849237
H	-0.151694	-3.571514	-1.263100
H	1.888575	-2.951204	-2.494856
H	3.460065	-1.302004	-1.577581
H	5.550849	0.402764	1.400237
H	2.449195	1.317138	-1.404409
H	7.063855	1.973897	0.234106
H	3.960733	2.868089	-2.569945
H	6.273293	3.209971	-1.759451

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	1.420254
O1	C9	1.415808
O2	C13	1.346805
O2	C16	1.423918
O3	C13	1.202245
O4	C24	1.366689
O4	C21	1.357626
N5	C18	1.148293
C6	H30	1.085504
C6	C9	1.497134
C6	C7	1.488398
C6	C8	1.523184
C7	C11	1.509166
C7	C12	1.511584
C7	C8	1.520085
C8	C13	1.470841
C8	H31	1.083452
C9	C10	1.464669
C9	H32	1.088912
C10	C15	1.506958
C10	C14	1.505935
C11	H35	1.085785
C11	H33	1.091381
C11	H34	1.091108
C12	H38	1.090580
C12	H37	1.091088
C12	H36	1.091209
C14	H40	1.091648
C14	H41	1.090362
C14	H39	1.089637
C15	H43	1.091409
C15	H42	1.088840
C15	H44	1.092334
C16	C18	1.464526
C16	H45	1.094284
C16	C17	1.509706
C17	C19	1.385718
C17	C20	1.390118
C19	C21	1.389764
C19	H46	1.082299
C20	C22	1.384010
C20	H47	1.082459
C21	C23	1.388893
C22	H48	1.081632
C22	C23	1.387243
C23	H49	1.081942
C24	C25	1.386584
C24	C26	1.389440
C25	C27	1.386359
C25	H50	1.081976
C26	C28	1.386177
C26	H51	1.082488
C27	H52	1.081864
C27	C29	1.386654
C28	C29	1.387475
C28	H53	1.082020
C29	H54	1.081381

Total SCF energy

	Value	Units
Total Energy	-1285.30239099	Eh
Nuclear Repulsion	2773.91212191	Eh
Electronic Energy	-4059.21451290	Eh
One Electron Energy	-7261.23866545	Eh
Two Electron Energy	3202.02415255	Eh
Potential Energy	-2565.04877650	Eh
Kinetic Energy	1279.74638551	Eh
Virial Ratio	2.00434149
Dispersion correction	-0.032293539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.86937	12.23004	0.36067
y	17.54888	-16.71061	0.83827
z	-5.34626	4.80529	-0.54098
μ [Debye]			2.69649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30239099	Eh
Final Single Point Energy	-1285.33468453
Nuclear Repulsion	2773.91212191	Eh
Dispersion correction	-0.032293539	Eh

Report data

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