Cyphenothrin_RR_CONF286_gas

Title:	Cyphenothrin_RR_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458418
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_CONF286_gas
O	-0.147518	0.933345	0.870605
O	-1.103026	2.879974	0.308358
O	-1.685848	-3.377995	-1.862451
N	-0.984168	-1.131999	3.318703
C	1.523511	3.317985	-1.326849
C	1.697690	3.980744	-0.003156
C	1.241678	2.535237	-0.052796
C	0.395984	3.758376	-2.227833
C	2.752409	2.871985	-2.084624
C	3.045728	4.316121	0.524776
C	-0.124713	2.184809	0.366742
C	3.491330	4.077666	1.759189
C	2.674713	3.423373	2.831578
C	4.882309	4.459938	2.167409
C	-1.414775	0.419554	1.260848
C	-2.068268	-0.315866	0.117513
C	-1.161473	-0.453992	2.408847
C	-1.551566	-1.537675	-0.300354
C	-3.142103	0.260656	-0.541496
C	-2.134602	-2.193271	-1.374921
C	-3.710176	-0.401050	-1.621780
C	-3.217760	-1.623308	-2.038003
C	-0.907067	-4.190426	-1.081592
C	0.338751	-4.558740	-1.563314
C	-1.370087	-4.674623	0.134843
C	1.127333	-5.424890	-0.819770
C	-0.567650	-5.528666	0.873798
C	0.680991	-5.907740	0.400799
H	0.905924	4.681589	0.253287
H	1.989511	1.794304	0.204300
H	-0.459028	4.144691	-1.679953
H	0.751123	4.548719	-2.892071
H	0.049490	2.933856	-2.853592
H	2.507337	2.050502	-2.759594
H	3.147495	3.690255	-2.690307
H	3.550738	2.534342	-1.423812
H	3.712776	4.818589	-0.170611
H	3.108935	2.463724	3.123613
H	2.662906	4.042926	3.731253
H	1.642118	3.248764	2.540168
H	5.440758	3.586880	2.514211
H	5.441567	4.912747	1.349699
H	4.867046	5.168913	2.998665
H	-2.069150	1.228742	1.599059
H	-0.705377	-1.973997	0.216590
H	-3.526127	1.220555	-0.223435
H	-4.550245	0.039191	-2.141851
H	-3.661657	-2.146377	-2.874844
H	0.680528	-4.173005	-2.514882
H	-2.346229	-4.385071	0.502854
H	2.099125	-5.715843	-1.196431
H	-0.923929	-5.901299	1.824857
H	1.301388	-6.576738	0.981478

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	1.349281
O1	C15	1.422045
O2	C11	1.201565
O3	C23	1.369775
O3	C20	1.357438
N4	C17	1.148464
C5	C8	1.508984
C5	C9	1.511069
C5	C7	1.521623
C5	C6	1.490554
C6	C10	1.486067
C6	H29	1.088044
C6	C7	1.516543
C7	H30	1.083667
C7	C11	1.471678
C8	H32	1.091777
C8	H31	1.086489
C8	H33	1.091543
C9	H34	1.091091
C9	H36	1.089956
C9	H35	1.092021
C10	H37	1.086734
C10	C12	1.333866
C12	C13	1.498326
C12	C14	1.499199
C13	H39	1.092429
C13	H40	1.087042
C13	H38	1.093050
C14	H42	1.089245
C14	H43	1.092641
C14	H41	1.092871
C15	C17	1.464632
C15	C16	1.508347
C15	H44	1.094248
C16	C19	1.385566
C16	C18	1.390831
C18	H45	1.083348
C18	C20	1.387239
C19	H46	1.081685
C19	C21	1.388371
C20	C22	1.392037
C21	H47	1.081666
C21	C22	1.381894
C22	H48	1.082104
C23	C24	1.385559
C23	C25	1.388722
C24	C26	1.387420
C24	H49	1.082167
C25	H50	1.082648
C25	C27	1.385406
C26	C28	1.386418
C26	H51	1.082084
C27	H52	1.081806
C27	C28	1.387995
C28	H53	1.081498

Total SCF energy

	Value	Units
Total Energy	-1210.08330140	Eh
Nuclear Repulsion	2467.79408555	Eh
Electronic Energy	-3677.87738695	Eh
One Electron Energy	-6546.76800481	Eh
Two Electron Energy	2868.89061786	Eh
Potential Energy	-2414.85006723	Eh
Kinetic Energy	1204.76676583	Eh
Virial Ratio	2.00441292
Dispersion correction	-0.025555186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.30552	-23.67603	0.62949
y	24.42124	-24.06779	0.35344
z	-1.95431	1.05274	-0.90157
μ [Debye]			2.93577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0833014	Eh
Final Single Point Energy	-1210.10885658
Nuclear Repulsion	2467.79408555	Eh
Dispersion correction	-0.025555186	Eh

Report data

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