Cyphenothrin_RR_CONF39_gas

Title:	Cyphenothrin_RR_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420730
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF39_gas
O	-1.185926	1.766960	0.164859
O	-1.469287	2.214410	-2.005337
O	-1.399396	-3.365715	0.167734
N	-3.184254	1.646682	2.785300
C	1.424449	3.362028	-0.117942
C	1.684557	1.886003	-0.068525
C	0.702786	2.435229	-1.082114
C	0.700605	4.017294	1.034364
C	2.466528	4.263974	-0.737009
C	2.949693	1.280666	-0.537911
C	-0.743698	2.142070	-1.053642
C	3.811389	0.598196	0.218966
C	3.630789	0.352920	1.685824
C	5.049424	-0.004655	-0.373100
C	-2.552405	1.403903	0.260392
C	-2.795903	-0.008095	-0.217618
C	-2.894171	1.540516	1.679065
C	-1.950285	-1.024067	0.206592
C	-3.861778	-0.282279	-1.059422
C	-2.171629	-2.320855	-0.233409
C	-4.088813	-1.587305	-1.470043
C	-3.244255	-2.607281	-1.068486
C	-0.044843	-3.229210	0.272436
C	0.577240	-3.917948	1.304149
C	0.704366	-2.491293	-0.636287
C	1.958009	-3.879680	1.416073
C	2.083842	-2.453248	-0.505649
C	2.717061	-3.147348	0.515187
H	1.221754	1.382017	0.772333
H	1.056659	2.494773	-2.105779
H	1.432032	4.402898	1.746595
H	0.103026	4.864121	0.691417
H	0.045746	3.340968	1.577115
H	2.017340	5.205637	-1.056218
H	3.246229	4.494574	-0.009311
H	2.952497	3.819150	-1.604304
H	3.183397	1.400526	-1.592099
H	4.542620	0.605848	2.231359
H	2.819212	0.928500	2.124950
H	3.430834	-0.704576	1.876936
H	5.949055	0.401560	0.095584
H	5.077417	-1.085243	-0.206901
H	5.122186	0.170458	-1.445968
H	-3.180858	2.097333	-0.308063
H	-1.124711	-0.809876	0.874371
H	-4.506844	0.516731	-1.400656
H	-4.919209	-1.809289	-2.126376
H	-3.406727	-3.625623	-1.395712
H	-0.022084	-4.485352	2.003840
H	0.223112	-1.956949	-1.445185
H	2.440865	-4.423666	2.217108
H	2.664219	-1.875437	-1.212088
H	3.795133	-3.123435	0.603864

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	C15	1.417110
O1	C11	1.349451
O2	C11	1.198931
O3	C20	1.359776
O3	C23	1.365434
N4	C17	1.148554
C5	C6	1.499583
C5	C9	1.510854
C5	C7	1.519665
C5	C8	1.510342
C6	H29	1.084081
C6	C10	1.478961
C6	C7	1.514228
C7	C11	1.476167
C7	H30	1.084740
C8	H33	1.086663
C8	H32	1.091709
C8	H31	1.091306
C9	H34	1.091052
C9	H36	1.089144
C9	H35	1.091171
C10	H37	1.086414
C10	C12	1.334597
C12	C13	1.498149
C12	C14	1.498900
C13	H38	1.092253
C13	H40	1.093071
C13	H39	1.087557
C14	H42	1.093653
C14	H41	1.092708
C14	H43	1.089497
C15	C16	1.510471
C15	C17	1.465640
C15	H44	1.094961
C16	C18	1.388245
C16	C19	1.385605
C18	C20	1.387175
C18	H45	1.083226
C19	C21	1.386812
C19	H46	1.082113
C20	C22	1.389216
C21	H47	1.081484
C21	C22	1.383791
C22	H48	1.081894
C23	C25	1.389825
C23	C24	1.387724
C24	H49	1.081991
C24	C26	1.385826
C25	C27	1.386170
C25	H50	1.082333
C26	C28	1.387107
C26	H51	1.082002
C27	H52	1.081554
C27	C28	1.387389
C28	H53	1.081977

Total SCF energy

	Value	Units
Total Energy	-1210.08014234	Eh
Nuclear Repulsion	2593.38686697	Eh
Electronic Energy	-3803.46700931	Eh
One Electron Energy	-6797.39895080	Eh
Two Electron Energy	2993.93194148	Eh
Potential Energy	-2414.85530509	Eh
Kinetic Energy	1204.77516275	Eh
Virial Ratio	2.00440329
Dispersion correction	-0.029943612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07428	-30.81786	1.25642
y	11.41585	-11.57635	-0.16051
z	0.44434	-1.10676	-0.66242
μ [Debye]			3.63322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08014234	Eh
Final Single Point Energy	-1210.11008595
Nuclear Repulsion	2593.38686697	Eh
Dispersion correction	-0.029943612	Eh

Report data

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