Cyphenothrin_RS_CONF22_gas

Title:	Cyphenothrin_RS_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF22_gas
O	-2.069813	3.398693	-1.204014
O	-1.676375	-1.741071	0.543823
O	-1.201288	0.268376	1.416660
O	3.251707	-0.574098	-1.487324
N	-1.263790	-4.543491	2.265779
C	-3.307408	1.424907	-0.398791
C	-4.176524	0.888259	0.683890
C	-3.138810	-0.021518	0.041248
C	-2.252545	2.459970	-0.158979
C	-0.997395	2.515680	-0.909525
C	-4.027062	1.354685	2.111605
C	-5.607910	0.565806	0.323194
C	-1.916495	-0.430911	0.748940
C	0.204036	3.154332	-0.265634
C	-0.675642	1.493869	-1.968294
C	-0.514917	-2.305159	1.145011
C	0.566521	-2.504250	0.110083
C	-0.940343	-3.561626	1.765651
C	1.418051	-1.434956	-0.154527
C	0.684052	-3.690344	-0.597652
C	2.398013	-1.565836	-1.129818
C	1.664139	-3.805527	-1.572923
C	2.521415	-2.755509	-1.840205
C	3.514637	0.486509	-0.667028
C	3.864824	0.321267	0.667499
C	3.492966	1.749395	-1.239085
C	4.175850	1.436653	1.429358
C	3.824784	2.854466	-0.470027
C	4.157436	2.705436	0.867372
H	-3.777704	1.523310	-1.372126
H	-3.532812	-0.777923	-0.626903
H	-2.246361	2.898328	0.837656
H	-3.002844	1.561743	2.407612
H	-4.609186	2.265819	2.259892
H	-4.419830	0.601113	2.795951
H	-6.001496	-0.230030	0.957508
H	-5.708109	0.245143	-0.714367
H	-6.240456	1.444754	0.458782
H	0.824226	3.656692	-1.009797
H	0.822184	2.402610	0.225403
H	-0.087625	3.892015	0.481419
H	-0.091450	1.949176	-2.770140
H	-1.566823	1.056575	-2.415142
H	-0.076290	0.684014	-1.549928
H	-0.147169	-1.650996	1.940929
H	1.306813	-0.511616	0.400690
H	0.027863	-4.525267	-0.390209
H	1.765177	-4.729094	-2.126541
H	3.289808	-2.843659	-2.596834
H	3.901792	-0.666901	1.107911
H	3.224507	1.858264	-2.281714
H	4.444983	1.308298	2.469346
H	3.810978	3.838536	-0.919528
H	4.407117	3.570018	1.466975

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	1.420041
O1	C9	1.416577
O2	C13	1.347683
O2	C16	1.424292
O3	C13	1.202653
O4	C24	1.366347
O4	C21	1.356521
N5	C18	1.148392
C6	C7	1.488473
C6	C9	1.497198
C6	H30	1.085469
C6	C8	1.521251
C7	C11	1.509391
C7	C8	1.522345
C7	C12	1.510941
C8	C13	1.470539
C8	H31	1.083426
C9	H32	1.088796
C9	C10	1.463497
C10	C15	1.506192
C10	C14	1.505293
C11	H33	1.086055
C11	H34	1.091340
C11	H35	1.091085
C12	H36	1.091155
C12	H37	1.090595
C12	H38	1.091352
C14	H41	1.089647
C14	H40	1.090096
C14	H39	1.091229
C15	H42	1.091578
C15	H43	1.088624
C15	H44	1.090925
C16	C18	1.464545
C16	H45	1.093916
C16	C17	1.510040
C17	C20	1.386190
C17	C19	1.392304
C19	H46	1.083142
C19	C21	1.388758
C20	H47	1.081995
C20	C22	1.387441
C21	C23	1.391115
C22	C23	1.381629
C22	H48	1.081516
C23	H49	1.081982
C24	C26	1.386578
C24	C25	1.389568
C25	H50	1.082500
C25	C27	1.386092
C26	C28	1.386627
C26	H51	1.082127
C27	H52	1.081888
C27	C29	1.387796
C28	H53	1.081959
C28	C29	1.386183
C29	H54	1.081372

Total SCF energy

	Value	Units
Total Energy	-1285.30209296	Eh
Nuclear Repulsion	2787.97673805	Eh
Electronic Energy	-4073.27883101	Eh
One Electron Energy	-7289.43465836	Eh
Two Electron Energy	3216.15582736	Eh
Potential Energy	-2565.04511737	Eh
Kinetic Energy	1279.74302441	Eh
Virial Ratio	2.00434389
Dispersion correction	-0.031687873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90546	13.25206	0.34661
y	18.07277	-17.48983	0.58294
z	-0.98083	0.59070	-0.39013
μ [Debye]			1.98873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30209296	Eh
Final Single Point Energy	-1285.33378083
Nuclear Repulsion	2787.97673805	Eh
Dispersion correction	-0.031687873	Eh

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