Cyphenothrin_RS_CONF3_gas

Title:	Cyphenothrin_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458954
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_CONF3_gas
O	-1.174271	2.857200	-1.209888
O	-1.447384	-1.100046	0.322353
O	-3.538770	-1.877320	0.289108
O	3.630160	-0.643859	0.226203
N	-1.191210	-2.588953	-2.677052
C	-2.506205	1.669962	0.468688
C	-2.511322	1.277763	1.906695
C	-3.202295	0.384141	0.888177
C	-1.267278	1.720861	-0.370560
C	-1.278627	1.583943	-1.830498
C	-1.242797	0.863789	2.613961
C	-3.451963	2.032605	2.818621
C	-2.780693	-0.967737	0.479462
C	-0.028521	1.132177	-2.539234
C	-2.556685	1.299843	-2.575118
C	-0.967918	-2.372202	-0.078303
C	0.473408	-2.497829	0.345888
C	-1.103891	-2.496800	-1.535269
C	1.370355	-1.475856	0.057790
C	0.890938	-3.635013	1.017489
C	2.689703	-1.590942	0.470309
C	2.220497	-3.750229	1.401583
C	3.118556	-2.733664	1.139751
C	3.249775	0.652245	-0.000607
C	2.501201	1.355163	0.935352
C	3.673752	1.262344	-1.169762
C	2.164480	2.675427	0.681648
C	3.343424	2.590100	-1.403612
C	2.578914	3.296470	-0.488502
H	-3.207266	2.454433	0.201577
H	-4.284566	0.435494	0.905073
H	-0.337574	1.473510	0.139857
H	-0.524428	0.342985	1.988093
H	-0.749148	1.751690	3.014360
H	-1.474445	0.211796	3.457638
H	-2.971350	2.936688	3.196653
H	-3.740767	1.423491	3.676760
H	-4.364641	2.336435	2.305076
H	0.865438	1.343264	-1.952657
H	0.075731	1.651946	-3.493530
H	-0.065096	0.063783	-2.753038
H	-2.662173	0.227874	-2.747556
H	-2.543687	1.787052	-3.551580
H	-3.440903	1.645958	-2.042818
H	-1.560261	-3.171286	0.376832
H	1.040004	-0.600244	-0.485906
H	0.188927	-4.427580	1.242495
H	2.555344	-4.636198	1.923699
H	4.152926	-2.812165	1.447000
H	2.185523	0.875753	1.853707
H	4.257860	0.699772	-1.885971
H	1.572153	3.221906	1.403550
H	3.671486	3.066216	-2.317855
H	2.303504	4.323177	-0.684028

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	1.420292
O1	C9	1.415764
O2	C16	1.417319
O2	C13	1.349037
O3	C13	1.199273
O4	C21	1.356839
O4	C24	1.369679
N5	C18	1.148819
C6	C7	1.490540
C6	H30	1.085463
C6	C9	1.497287
C6	C8	1.521134
C7	C12	1.512019
C7	C8	1.520981
C7	C11	1.510217
C8	H31	1.083620
C8	C13	1.473896
C9	H32	1.089063
C9	C10	1.466388
C10	C15	1.506189
C10	C14	1.506375
C11	H35	1.091122
C11	H33	1.085818
C11	H34	1.091960
C12	H36	1.091450
C12	H38	1.090423
C12	H37	1.091252
C14	H39	1.089859
C14	H40	1.091654
C14	H41	1.090191
C15	H44	1.088568
C15	H43	1.091338
C15	H42	1.090862
C16	H45	1.093871
C16	C18	1.468592
C16	C17	1.507694
C17	C19	1.389944
C17	C20	1.385123
C19	C21	1.387118
C19	H46	1.082328
C20	C22	1.388715
C20	H47	1.082409
C21	C23	1.392078
C22	H48	1.081512
C22	C23	1.381474
C23	H49	1.081890
C24	C25	1.389416
C24	C26	1.385244
C25	H50	1.082988
C25	C27	1.385945
C26	H51	1.081954
C26	C28	1.388070
C27	H52	1.081958
C27	C29	1.388057
C28	H53	1.081735
C28	C29	1.385951
C29	H54	1.080837

Total SCF energy

	Value	Units
Total Energy	-1285.29918323	Eh
Nuclear Repulsion	2891.09853887	Eh
Electronic Energy	-4176.39772209	Eh
One Electron Energy	-7495.56932246	Eh
Two Electron Energy	3319.17160037	Eh
Potential Energy	-2565.04983793	Eh
Kinetic Energy	1279.75065470	Eh
Virial Ratio	2.00433563
Dispersion correction	-0.035947709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43833	9.09192	0.65358
y	15.83575	-15.37181	0.46394
z	4.83561	-3.27623	1.55937
μ [Debye]			4.45653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.29918323	Eh
Final Single Point Energy	-1285.33513093
Nuclear Repulsion	2891.09853887	Eh
Dispersion correction	-0.035947709	Eh

Report data

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