Cyphenothrin_RR_CONF108_gas

Title:	Cyphenothrin_RR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458351
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_CONF108_gas
O	-1.094034	1.885222	0.160001
O	-1.601228	2.448330	-1.941931
O	-0.822643	-3.135394	-0.728798
N	-2.827217	1.304226	2.912440
C	1.465020	3.577311	-0.356080
C	1.712138	2.100896	-0.287529
C	0.655406	2.638416	-1.233618
C	0.833533	4.259116	0.834132
C	2.450443	4.464579	-1.079231
C	2.904630	1.432855	-0.838913
C	-0.780856	2.338316	-1.075723
C	3.604243	0.460195	-0.249436
C	3.316114	-0.100547	1.110283
C	4.767954	-0.176593	-0.948346
C	-2.412423	1.404295	0.333477
C	-2.604497	0.031076	-0.271238
C	-2.628909	1.356131	1.782326
C	-1.588839	-0.911975	-0.174407
C	-3.798777	-0.277265	-0.901129
C	-1.784029	-2.175770	-0.713861
C	-3.983036	-1.545621	-1.430497
C	-2.984795	-2.497628	-1.336186
C	0.097813	-3.259102	0.270430
C	1.376318	-3.645046	-0.108291
C	-0.219200	-3.092447	1.612968
C	2.337636	-3.876919	0.862613
C	0.757858	-3.313260	2.572383
C	2.035823	-3.708456	2.206343
H	1.306243	1.638637	0.603752
H	0.922298	2.671382	-2.284236
H	1.614816	4.626839	1.501538
H	0.239289	5.119607	0.520651
H	0.192498	3.601743	1.416444
H	2.857901	4.005576	-1.978887
H	1.975366	5.400803	-1.376275
H	3.290174	4.708282	-0.426411
H	3.217892	1.746385	-1.830444
H	3.013571	-1.148453	1.043001
H	4.215612	-0.074628	1.729932
H	2.537012	0.430717	1.652046
H	5.685728	-0.072093	-0.364351
H	4.601992	-1.249324	-1.078492
H	4.945359	0.255542	-1.932463
H	-3.143331	2.097705	-0.096093
H	-0.649886	-0.660684	0.303250
H	-4.577928	0.468641	-0.989779
H	-4.911833	-1.793471	-1.926067
H	-3.118949	-3.487651	-1.751138
H	1.603827	-3.773575	-1.158269
H	-1.217697	-2.802976	1.914479
H	3.330414	-4.187047	0.563716
H	0.508352	-3.184451	3.617192
H	2.788821	-3.886636	2.961808

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	1.414049
O1	C11	1.352918
O2	C11	1.198094
O3	C20	1.358442
O3	C23	1.364185
N4	C17	1.148555
C5	C8	1.510046
C5	C6	1.498522
C5	C9	1.510381
C5	C7	1.518905
C6	H29	1.082966
C6	C10	1.473886
C6	C7	1.516804
C7	C11	1.475750
C7	H30	1.084489
C8	H31	1.091354
C8	H32	1.091715
C8	H33	1.087268
C9	H36	1.091198
C9	H34	1.089076
C9	H35	1.091077
C10	H37	1.086079
C10	C12	1.335294
C12	C14	1.499399
C12	C13	1.498761
C13	H40	1.087542
C13	H38	1.092779
C13	H39	1.092581
C14	H43	1.089357
C14	H41	1.092831
C14	H42	1.093267
C15	C17	1.465725
C15	H44	1.095251
C15	C16	1.512714
C16	C19	1.384970
C16	C18	1.389346
C18	H45	1.083022
C18	C20	1.387908
C19	H46	1.082271
C19	C21	1.386690
C20	C22	1.390223
C21	C22	1.382641
C21	H47	1.081519
C22	H48	1.081817
C23	C25	1.389489
C23	C24	1.388149
C24	H49	1.082005
C24	C26	1.385840
C25	H50	1.082450
C25	C27	1.387039
C26	H51	1.082186
C26	C28	1.387473
C27	H52	1.081883
C27	C28	1.386852
C28	H53	1.081426

Total SCF energy

	Value	Units
Total Energy	-1210.08022313	Eh
Nuclear Repulsion	2576.81712642	Eh
Electronic Energy	-3786.89734955	Eh
One Electron Energy	-6764.37972758	Eh
Two Electron Energy	2977.48237802	Eh
Potential Energy	-2414.84906615	Eh
Kinetic Energy	1204.76884302	Eh
Virial Ratio	2.00440863
Dispersion correction	-0.028358500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10357	-28.08624	1.01734
y	10.22322	-10.48264	-0.25942
z	0.05890	-0.52491	-0.46601
μ [Debye]			2.91968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08022313	Eh
Final Single Point Energy	-1210.10858163
Nuclear Repulsion	2576.81712642	Eh
Dispersion correction	-0.028358500	Eh

Report data

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