Cyphenothrin_RR_CONF89_gas

Title:	Cyphenothrin_RR_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458562
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_CONF89_gas
O	-1.016703	1.609481	0.316062
O	0.495407	0.693099	-1.059389
O	-1.829669	-3.832418	-0.426264
N	-3.985885	2.844441	-0.434152
C	2.445215	1.215930	1.338980
C	2.596166	2.303016	0.332124
C	1.210861	1.956035	0.843839
C	2.703895	-0.211661	0.923452
C	2.822531	1.494535	2.774684
C	3.205417	3.614555	0.672789
C	0.242634	1.337330	-0.076088
C	2.777267	4.801596	0.240367
C	1.592017	4.978659	-0.658767
C	3.470739	6.070312	0.634345
C	-2.075305	1.063004	-0.464957
C	-2.510578	-0.271223	0.089927
C	-3.144130	2.063247	-0.436233
C	-1.964918	-1.425167	-0.457469
C	-3.390409	-0.348513	1.161807
C	-2.295289	-2.661827	0.082877
C	-3.725529	-1.589267	1.679212
C	-3.177104	-2.746157	1.151697
C	-0.560655	-3.921183	-0.925346
C	-0.383905	-4.690869	-2.065623
C	0.527502	-3.327288	-0.298375
C	0.891413	-4.870137	-2.578455
C	1.795469	-3.507789	-0.827893
C	1.985202	-4.276960	-1.966336
H	2.781728	1.950880	-0.680235
H	0.774563	2.649225	1.553534
H	3.756961	-0.450916	1.083545
H	2.115095	-0.905111	1.528095
H	2.474531	-0.397635	-0.122747
H	2.607453	2.520664	3.072153
H	2.278661	0.831834	3.449460
H	3.889210	1.321305	2.930752
H	4.087027	3.585213	1.306946
H	1.159505	4.037740	-0.989990
H	0.807265	5.553330	-0.160565
H	1.870451	5.545703	-1.550073
H	4.313430	5.889082	1.300201
H	3.843764	6.602809	-0.243747
H	2.781685	6.750817	1.140634
H	-1.760143	0.946038	-1.506197
H	-1.280397	-1.356133	-1.293474
H	-3.823236	0.548859	1.584825
H	-4.416609	-1.657281	2.508451
H	-3.431970	-3.716887	1.555969
H	-1.243101	-5.147518	-2.538973
H	0.392357	-2.729858	0.594082
H	1.026411	-5.471995	-3.467300
H	2.642349	-3.044836	-0.338677
H	2.978247	-4.413842	-2.371927

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	1.346766
O1	C15	1.424523
O2	C11	1.202418
O3	C23	1.366513
O3	C20	1.358790
N4	C17	1.148399
C5	C7	1.522022
C5	C8	1.509170
C5	C9	1.510375
C5	C6	1.489396
C6	C7	1.517010
C6	C10	1.485723
C6	H29	1.087798
C7	C11	1.471912
C7	H30	1.083760
C8	H32	1.092315
C8	H31	1.091705
C8	H33	1.087072
C9	H36	1.091865
C9	H35	1.091004
C9	H34	1.089811
C10	H37	1.086394
C10	C12	1.333929
C12	C14	1.498587
C12	C13	1.498203
C13	H40	1.092470
C13	H38	1.087246
C13	H39	1.092835
C14	H41	1.089191
C14	H43	1.092800
C14	H42	1.092587
C15	H44	1.094161
C15	C17	1.464137
C15	C16	1.509146
C16	C19	1.388886
C16	C18	1.388875
C18	H45	1.082700
C18	C20	1.389405
C19	H46	1.082386
C19	C21	1.385454
C20	C22	1.388195
C21	C22	1.384715
C21	H47	1.081598
C22	H48	1.081993
C23	C25	1.389205
C23	C24	1.387043
C24	C26	1.386207
C24	H49	1.082038
C25	H50	1.082435
C25	C27	1.385897
C26	H51	1.081898
C26	C28	1.386695
C27	H52	1.082064
C27	C28	1.386966
C28	H53	1.081378

Total SCF energy

	Value	Units
Total Energy	-1210.08275068	Eh
Nuclear Repulsion	2517.49948604	Eh
Electronic Energy	-3727.58223672	Eh
One Electron Energy	-6645.83841318	Eh
Two Electron Energy	2918.25617646	Eh
Potential Energy	-2414.85390523	Eh
Kinetic Energy	1204.77115454	Eh
Virial Ratio	2.00440880
Dispersion correction	-0.027391390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80384	-27.41375	1.39009
y	18.26183	-18.66981	-0.40799
z	7.95453	-7.37776	0.57677
μ [Debye]			3.96347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08275068	Eh
Final Single Point Energy	-1210.11014207
Nuclear Repulsion	2517.49948604	Eh
Dispersion correction	-0.027391390	Eh

Report data

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