Cyphenothrin_RR_CONF218_gas

Title:	Cyphenothrin_RR_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458399
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF218_gas
O	-1.102298	1.813557	1.044156
O	-0.468388	2.140026	-1.076429
O	-0.858096	-3.135297	0.458039
N	-4.006742	1.601920	2.630909
C	2.274242	1.260619	0.323652
C	2.315482	2.670151	-0.165379
C	1.152895	2.226556	0.687535
C	2.027193	0.150384	-0.668748
C	3.169492	0.853196	1.468940
C	3.302087	3.651966	0.355665
C	-0.183091	2.072019	0.086785
C	3.052822	4.936167	0.615397
C	1.709868	5.572972	0.426393
C	4.126867	5.853336	1.117011
C	-2.393532	1.470110	0.579672
C	-2.439460	0.082518	-0.023037
C	-3.277570	1.551152	1.745092
C	-1.623849	-0.920393	0.480579
C	-3.300688	-0.178692	-1.076516
C	-1.667683	-2.185123	-0.084826
C	-3.354442	-1.454223	-1.616732
C	-2.541797	-2.463255	-1.129642
C	-0.216868	-4.024754	-0.356774
C	0.354893	-3.643339	-1.564938
C	-0.107008	-5.332099	0.093397
C	1.030305	-4.587204	-2.323073
C	0.580357	-6.262320	-0.670794
C	1.145414	-5.898049	-1.883788
H	2.062946	2.783909	-1.217339
H	1.147587	2.548658	1.722942
H	1.549774	-0.707325	-0.190186
H	1.402790	0.461648	-1.503598
H	2.978577	-0.193144	-1.078789
H	3.320369	1.658136	2.187971
H	2.743070	0.003450	2.004239
H	4.151224	0.549694	1.099739
H	4.314129	3.284936	0.501579
H	1.319213	5.946694	1.376276
H	1.788211	6.438223	-0.236104
H	0.971953	4.897821	-0.000366
H	3.846946	6.297842	2.075167
H	5.077570	5.338773	1.250247
H	4.287851	6.683080	0.424576
H	-2.747933	2.196019	-0.160560
H	-0.946606	-0.734474	1.304517
H	-3.924676	0.608477	-1.479956
H	-4.031856	-1.664781	-2.433161
H	-2.585616	-3.455048	-1.560224
H	0.278136	-2.620749	-1.912425
H	-0.554949	-5.610043	1.038309
H	1.474468	-4.289593	-3.263745
H	0.665484	-7.281116	-0.316765
H	1.674885	-6.628231	-2.480351

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	C11	1.352148
O1	C15	1.414562
O2	C11	1.199619
O3	C23	1.366099
O3	C20	1.361236
N4	C17	1.148452
C5	C9	1.509686
C5	C7	1.524095
C5	C8	1.509474
C5	C6	1.492526
C6	C10	1.486216
C6	H29	1.087812
C6	C7	1.508591
C7	H30	1.084364
C7	C11	1.472970
C8	H31	1.092069
C8	H33	1.091456
C8	H32	1.087998
C9	H34	1.089816
C9	H36	1.091889
C9	H35	1.091077
C10	H37	1.086384
C10	C12	1.333704
C12	C14	1.498796
C12	C13	1.498255
C13	H39	1.092565
C13	H38	1.092958
C13	H40	1.087415
C14	H41	1.092705
C14	H42	1.089203
C14	H43	1.092638
C15	C17	1.465024
C15	C16	1.513532
C15	H44	1.095668
C16	C18	1.387329
C16	C19	1.385555
C18	H45	1.082635
C18	C20	1.386054
C19	H46	1.082479
C19	C21	1.386255
C20	C22	1.390350
C21	C22	1.384122
C21	H47	1.081564
C22	H48	1.082116
C23	C25	1.387038
C23	C24	1.389981
C24	C26	1.386301
C24	H49	1.082742
C25	C27	1.386279
C25	H50	1.082018
C26	H51	1.081997
C26	C28	1.387276
C27	H52	1.081910
C27	C28	1.386844
C28	H53	1.081385

Total SCF energy

	Value	Units
Total Energy	-1210.08112364	Eh
Nuclear Repulsion	2499.21527150	Eh
Electronic Energy	-3709.29639514	Eh
One Electron Energy	-6609.22115509	Eh
Two Electron Energy	2899.92475996	Eh
Potential Energy	-2414.85151668	Eh
Kinetic Energy	1204.77039305	Eh
Virial Ratio	2.00440809
Dispersion correction	-0.027375717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50904	-27.19163	1.31741
y	15.70416	-16.07236	-0.36820
z	-2.50988	1.46021	-1.04966
μ [Debye]			4.38263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08112364	Eh
Final Single Point Energy	-1210.10849935
Nuclear Repulsion	2499.2152715	Eh
Dispersion correction	-0.027375717	Eh

Report data

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