Cyphenothrin_RR_CONF450_gas

Title:	Cyphenothrin_RR_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458482
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_CONF450_gas
O	-0.988680	2.117078	0.263007
O	0.667073	1.380193	-1.048331
O	-1.499576	-3.371190	-1.617304
N	-4.279347	2.292154	-0.032597
C	2.328976	2.144664	1.536120
C	2.583007	3.123848	0.439526
C	1.156333	2.801452	0.818761
C	2.641007	0.685614	1.309047
C	2.529859	2.585634	2.966540
C	3.152475	4.466727	0.723976
C	0.308401	2.023651	-0.100377
C	2.730609	5.625694	0.216401
C	1.589658	5.747542	-0.746543
C	3.395582	6.919144	0.579752
C	-1.896775	1.311171	-0.470529
C	-1.833020	-0.137089	-0.045544
C	-3.225033	1.873784	-0.212544
C	-1.657726	-1.122836	-1.000389
C	-1.939401	-0.471963	1.299468
C	-1.611937	-2.457729	-0.617834
C	-1.877975	-1.803715	1.670596
C	-1.719687	-2.804273	0.722530
C	-0.885493	-4.570400	-1.385666
C	0.390263	-4.638390	-0.840206
C	-1.553020	-5.722769	-1.769855
C	0.993634	-5.875651	-0.680852
C	-0.933955	-6.953965	-1.613178
C	0.336831	-7.036597	-1.064914
H	2.897346	2.672966	-0.499236
H	0.624446	3.545255	1.401026
H	2.555221	0.389936	0.266096
H	3.664165	0.478350	1.627893
H	1.977587	0.046767	1.895411
H	2.278383	3.635196	3.117297
H	1.909555	1.993304	3.640939
H	3.570026	2.447690	3.268869
H	4.009069	4.484026	1.392532
H	0.785981	6.357088	-0.325771
H	1.915426	6.254300	-1.658025
H	1.169781	4.787622	-1.036830
H	4.207295	6.778354	1.292335
H	3.805793	7.412302	-0.304720
H	2.678571	7.616696	1.019761
H	-1.704656	1.388751	-1.545855
H	-1.549446	-0.867655	-2.046975
H	-2.077168	0.296341	2.049186
H	-1.967508	-2.075564	2.713822
H	-1.687995	-3.841365	1.029448
H	0.909915	-3.733467	-0.551642
H	-2.545141	-5.648567	-2.195238
H	1.989275	-5.930217	-0.260980
H	-1.453441	-7.852769	-1.918024
H	0.815800	-7.998532	-0.942723

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	1.350258
O1	C15	1.418520
O2	C11	1.200542
O3	C23	1.367062
O3	C20	1.358667
N4	C17	1.148474
C5	C7	1.523505
C5	C8	1.509222
C5	C9	1.510268
C5	C6	1.491929
C6	C7	1.511012
C6	C10	1.486112
C6	H29	1.087832
C7	H30	1.084057
C7	C11	1.472677
C8	H32	1.091546
C8	H33	1.091822
C8	H31	1.087443
C9	H36	1.091961
C9	H35	1.091076
C9	H34	1.089747
C10	H37	1.086747
C10	C12	1.333720
C12	C14	1.499075
C12	C13	1.497958
C13	H38	1.092928
C13	H39	1.092579
C13	H40	1.087203
C14	H41	1.089254
C14	H43	1.092836
C14	H42	1.092597
C15	C16	1.510673
C15	H44	1.095105
C15	C17	1.465387
C16	C18	1.383530
C16	C19	1.390149
C18	H45	1.082675
C18	C20	1.389383
C19	H46	1.082288
C19	C21	1.383861
C20	C22	1.388625
C21	H47	1.081776
C21	C22	1.387444
C22	H48	1.082018
C23	C25	1.386055
C23	C24	1.389137
C24	C26	1.385736
C24	H49	1.082679
C25	H50	1.082017
C25	C27	1.386951
C26	H51	1.081929
C26	C28	1.388052
C27	C28	1.386477
C27	H52	1.081964
C28	H53	1.081509

Total SCF energy

	Value	Units
Total Energy	-1210.08225370	Eh
Nuclear Repulsion	2438.83572792	Eh
Electronic Energy	-3648.91798162	Eh
One Electron Energy	-6488.59562343	Eh
Two Electron Energy	2839.67764181	Eh
Potential Energy	-2414.85062156	Eh
Kinetic Energy	1204.76836786	Eh
Virial Ratio	2.00441071
Dispersion correction	-0.025637438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94754	-25.37791	1.56963
y	20.91022	-21.49883	-0.58862
z	11.09609	-10.43071	0.66537
μ [Debye]			4.58436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0822537	Eh
Final Single Point Energy	-1210.10789114
Nuclear Repulsion	2438.83572792	Eh
Dispersion correction	-0.025637438	Eh

Report data

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