Cyphenothrin_RR_CONF237_gas

Title:	Cyphenothrin_RR_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458404
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_CONF237_gas
O	-1.103901	1.312986	-0.366921
O	-1.073729	3.419933	0.374187
O	-1.423629	-3.685848	-0.138264
N	-2.365584	1.285765	2.794251
C	1.749811	3.625203	-0.968622
C	1.974359	2.954178	0.344928
C	0.897332	2.431945	-0.596220
C	1.173259	5.019901	-0.995226
C	2.735816	3.368172	-2.084923
C	3.177737	2.127472	0.618029
C	-0.504166	2.505650	-0.152505
C	3.185048	0.904833	1.152778
C	1.953816	0.158374	1.570223
C	4.469876	0.164847	1.372960
C	-2.390386	1.107093	0.181860
C	-2.803420	-0.296954	-0.187356
C	-2.362031	1.239726	1.646439
C	-1.901172	-1.332778	0.018727
C	-4.061404	-0.551917	-0.706277
C	-2.257616	-2.627378	-0.320814
C	-4.417111	-1.857969	-1.016855
C	-3.521782	-2.896074	-0.835032
C	-0.070145	-3.497101	-0.202997
C	0.522733	-2.861351	-1.287620
C	0.706257	-4.005827	0.826318
C	1.902152	-2.738885	-1.332773
C	2.087236	-3.886921	0.763362
C	2.690252	-3.251470	-0.311297
H	1.579636	3.502934	1.197590
H	1.146720	1.506723	-1.102731
H	0.604216	5.189202	-1.910947
H	0.517609	5.225689	-0.153851
H	1.986170	5.747985	-0.974688
H	3.135448	2.354385	-2.061998
H	2.261951	3.518982	-3.056146
H	3.579509	4.057782	-2.018377
H	4.131829	2.583999	0.367941
H	2.077044	-0.243748	2.577928
H	1.056084	0.770647	1.573072
H	1.783340	-0.701185	0.915392
H	4.449093	-0.803644	0.866491
H	5.333887	0.718948	1.008168
H	4.625285	-0.043651	2.434067
H	-3.108897	1.835918	-0.207380
H	-0.925031	-1.128032	0.439723
H	-4.762539	0.256648	-0.868577
H	-5.399005	-2.066301	-1.419606
H	-3.790339	-3.913222	-1.087494
H	-0.086847	-2.468743	-2.091385
H	0.228389	-4.495821	1.664251
H	2.363277	-2.246019	-2.178418
H	2.692122	-4.289197	1.565074
H	3.767145	-3.159515	-0.356866

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	1.352074
O1	C15	1.413717
O2	C11	1.199050
O3	C20	1.359859
O3	C23	1.368114
N4	C17	1.148740
C5	C6	1.492015
C5	C9	1.511423
C5	C8	1.509405
C5	C7	1.513033
C6	C10	1.485310
C6	H29	1.088105
C6	C7	1.522654
C7	C11	1.471908
C7	H30	1.083874
C8	H33	1.091491
C8	H32	1.086341
C8	H31	1.091338
C9	H36	1.091700
C9	H34	1.089952
C9	H35	1.091131
C10	C12	1.334487
C10	H37	1.086854
C12	C14	1.498947
C12	C13	1.499131
C13	H39	1.086650
C13	H40	1.093941
C13	H38	1.091951
C14	H42	1.089319
C14	H43	1.092507
C14	H41	1.093123
C15	C17	1.470846
C15	H44	1.094967
C15	C16	1.509392
C16	C19	1.384489
C16	C18	1.389048
C18	C20	1.385038
C18	H45	1.082594
C19	H46	1.082455
C19	C21	1.388797
C20	C22	1.390947
C21	C22	1.382872
C21	H47	1.081539
C22	H48	1.081873
C23	C25	1.386034
C23	C24	1.389996
C24	H49	1.082482
C24	C26	1.385581
C25	H50	1.081935
C25	C27	1.387518
C26	C28	1.388257
C26	H51	1.081974
C27	C28	1.386477
C27	H52	1.081876
C28	H53	1.081772

Total SCF energy

	Value	Units
Total Energy	-1210.07907510	Eh
Nuclear Repulsion	2580.64757986	Eh
Electronic Energy	-3790.72665496	Eh
One Electron Energy	-6772.15308698	Eh
Two Electron Energy	2981.42643201	Eh
Potential Energy	-2414.85114347	Eh
Kinetic Energy	1204.77206837	Eh
Virial Ratio	2.00440499
Dispersion correction	-0.029692716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49563	-26.67501	0.82062
y	11.25013	-11.98018	-0.73005
z	-4.69285	3.11558	-1.57727
μ [Debye]			4.88538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0790751	Eh
Final Single Point Energy	-1210.10876782
Nuclear Repulsion	2580.64757986	Eh
Dispersion correction	-0.029692716	Eh

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