Cypermethrin_CONF164_gas

Title:	Cypermethrin_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456631
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF164_gas
Cl	-3.407510	-4.869497	-1.305271
Cl	-2.445267	-7.147772	0.177117
O	1.640923	-1.216312	0.340877
O	-0.212716	-0.935374	-0.879392
O	0.304301	4.191803	-1.288506
N	4.823219	-0.382836	0.027059
C	-1.424259	-2.286183	1.731098
C	-1.483200	-3.206172	0.544579
C	-0.177557	-2.535124	0.904828
C	-2.153337	-0.967928	1.637050
C	-1.413057	-2.855809	3.129507
C	-1.601305	-4.663514	0.681779
C	0.364798	-1.491192	0.011927
C	-2.380530	-5.445680	-0.055519
C	2.251238	-0.146529	-0.367445
C	1.769793	1.200769	0.116828
C	3.690070	-0.294671	-0.138164
C	1.258237	2.111810	-0.791329
C	1.852203	1.523723	1.465880
C	0.832191	3.358658	-0.353429
C	1.411404	2.764547	1.893431
C	0.901136	3.688563	0.993881
C	0.529478	5.537953	-1.208647
C	-0.542348	6.379747	-1.464003
C	1.790383	6.057939	-0.943021
C	-0.348218	7.752741	-1.458619
C	1.967326	7.432632	-0.931086
C	0.903218	8.285318	-1.187687
H	-1.973854	-2.783343	-0.324706
H	0.577378	-3.144804	1.388959
H	-1.660122	-0.208209	2.245744
H	-3.170031	-1.086030	2.014147
H	-2.221083	-0.588631	0.620404
H	-0.991094	-2.131186	3.827152
H	-0.825808	-3.768837	3.217704
H	-2.428329	-3.082401	3.458145
H	-1.002873	-5.158108	1.436784
H	2.069055	-0.240662	-1.443022
H	1.175625	1.861846	-1.841551
H	2.260107	0.817120	2.177041
H	1.466346	3.022201	2.942527
H	0.558759	4.654601	1.341295
H	-1.515954	5.956434	-1.672794
H	2.628435	5.399215	-0.753828
H	-1.184473	8.408381	-1.662178
H	2.949612	7.837556	-0.726456
H	1.050545	9.356654	-1.181139

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.717136
Cl2	C14	1.719136
O3	C13	1.346203
O3	C15	1.420789
O4	C13	1.198710
O5	C23	1.367188
O5	C20	1.359105
N6	C17	1.148520
C7	C10	1.509369
C7	C11	1.510016
C7	C9	1.516232
C7	C8	1.502558
C8	C12	1.468543
C8	H29	1.084058
C8	C9	1.511552
C9	C13	1.476894
C9	H30	1.084444
C10	H31	1.091303
C10	H33	1.087210
C10	H32	1.090787
C11	H36	1.090928
C11	H35	1.089156
C11	H34	1.090798
C12	H37	1.082948
C12	C14	1.327623
C15	H38	1.094951
C15	C17	1.464498
C15	C16	1.510471
C16	C19	1.389616
C16	C18	1.384353
C18	H39	1.082716
C18	C20	1.388489
C19	C21	1.384467
C19	H40	1.082323
C20	C22	1.388825
C21	C22	1.386856
C21	H41	1.081668
C22	H42	1.082196
C23	C25	1.389541
C23	C24	1.386591
C24	C26	1.386661
C24	H43	1.081987
C25	H44	1.082609
C25	C27	1.386085
C26	H45	1.081953
C26	C28	1.386771
C27	C28	1.387531
C27	H46	1.081999
C28	H47	1.081438

Total SCF energy

	Value	Units
Total Energy	-2050.66085127	Eh
Nuclear Repulsion	2656.34009231	Eh
Electronic Energy	-4707.00094358	Eh
One Electron Energy	-8087.89064511	Eh
Two Electron Energy	3380.88970153	Eh
Potential Energy	-4095.19644586	Eh
Kinetic Energy	2044.53559459	Eh
Virial Ratio	2.00299592
Dispersion correction	-0.023263423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48044	-7.36393	-0.88349
y	39.24017	-38.20216	1.03801
z	15.73245	-14.65235	1.08010
μ [Debye]			4.42055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66085127	Eh
Final Single Point Energy	-2050.6841147
Nuclear Repulsion	2656.34009231	Eh
Dispersion correction	-0.023263423	Eh

Report data

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