Cyphenothrin_RR_CONF462_gas

Title:	Cyphenothrin_RR_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458488
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_CONF462_gas
O	-1.272529	1.991125	0.469376
O	0.286592	1.767367	-1.121916
O	-0.306966	-3.157333	-1.318896
N	-4.574426	2.051903	0.230159
C	2.193509	2.385712	1.294415
C	2.057622	3.596106	0.423404
C	0.812298	2.905354	0.915970
C	2.727458	1.107171	0.696667
C	2.581357	2.574517	2.740387
C	2.372151	4.964582	0.908654
C	-0.037412	2.172256	-0.038224
C	3.577878	5.530779	0.847775
C	4.782166	4.836532	0.288466
C	3.810324	6.928119	1.335642
C	-2.165170	1.189382	-0.297147
C	-2.000084	-0.270139	0.050963
C	-3.510254	1.679630	0.011182
C	-1.276815	-1.091242	-0.801418
C	-2.517577	-0.775412	1.237831
C	-1.066425	-2.421949	-0.463923
C	-2.302098	-2.103433	1.562652
C	-1.575517	-2.933573	0.722924
C	-0.543612	-4.495954	-1.462236
C	-1.821475	-4.989645	-1.693899
C	0.547107	-5.350588	-1.425341
C	-1.998683	-6.351084	-1.881579
C	0.356643	-6.709796	-1.625124
C	-0.914698	-7.216665	-1.846796
H	2.267742	3.414471	-0.627396
H	0.269489	3.386150	1.722898
H	3.811258	1.073653	0.823703
H	2.311985	0.233771	1.202658
H	2.516001	1.010378	-0.364999
H	3.667116	2.634308	2.836578
H	2.168764	3.486350	3.169767
H	2.238392	1.731659	3.342629
H	1.551655	5.539574	1.327995
H	4.580999	3.809280	-0.009697
H	5.167602	5.370454	-0.583913
H	5.592383	4.818083	1.021503
H	4.171738	7.571368	0.529564
H	2.904188	7.376866	1.740465
H	4.574725	6.948834	2.116402
H	-1.994286	1.339371	-1.367392
H	-0.859542	-0.703995	-1.722034
H	-3.091692	-0.141684	1.901591
H	-2.701248	-2.502125	2.485403
H	-1.408868	-3.967846	0.993902
H	-2.669347	-4.317748	-1.732853
H	1.535559	-4.947433	-1.248812
H	-2.993337	-6.735470	-2.064099
H	1.209310	-7.375174	-1.599370
H	-1.060272	-8.277695	-1.997074

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	1.423783
O1	C11	1.347583
O2	C11	1.201375
O3	C23	1.366914
O3	C20	1.359613
N4	C17	1.148477
C5	C7	1.523480
C5	C9	1.508943
C5	C8	1.508997
C5	C6	1.497391
C6	C10	1.485639
C6	H29	1.086887
C6	C7	1.506848
C7	H30	1.084868
C7	C11	1.473067
C8	H31	1.091734
C8	H33	1.086838
C8	H32	1.091546
C9	H35	1.089054
C9	H34	1.091650
C9	H36	1.091206
C10	H37	1.086129
C10	C12	1.333440
C12	C13	1.498371
C12	C14	1.498200
C13	H38	1.088401
C13	H39	1.093014
C13	H40	1.092765
C14	H43	1.092851
C14	H42	1.089191
C14	H41	1.092772
C15	C16	1.509515
C15	H44	1.094131
C15	C17	1.464466
C16	C18	1.387041
C16	C19	1.389876
C18	H45	1.082410
C18	C20	1.388866
C19	H46	1.082496
C19	C21	1.384045
C20	C22	1.389079
C21	H47	1.081548
C21	C22	1.386433
C22	H48	1.082091
C23	C24	1.389364
C23	C25	1.386156
C24	C26	1.385692
C24	H49	1.082520
C25	C27	1.386952
C25	H50	1.082005
C26	H51	1.081852
C26	C28	1.387611
C27	H52	1.081865
C27	C28	1.386493
C28	H53	1.081462

Total SCF energy

	Value	Units
Total Energy	-1210.08342280	Eh
Nuclear Repulsion	2411.54523274	Eh
Electronic Energy	-3621.62865554	Eh
One Electron Energy	-6434.07261421	Eh
Two Electron Energy	2812.44395867	Eh
Potential Energy	-2414.85610496	Eh
Kinetic Energy	1204.77268216	Eh
Virial Ratio	2.00440809
Dispersion correction	-0.025172669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.73020	-30.22846	1.50174
y	19.43761	-20.23655	-0.79894
z	11.02714	-10.45359	0.57355
μ [Debye]			4.56285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0834228	Eh
Final Single Point Energy	-1210.10859547
Nuclear Repulsion	2411.54523274	Eh
Dispersion correction	-0.025172669	Eh

Report data

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