Cypermethrin_zeta_CONF195_gas

Title:	Cypermethrin_zeta_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF195_gas
Cl	-0.783506	6.102987	-1.212249
Cl	-3.564015	5.651369	-1.836081
O	0.501269	-0.109665	-1.021841
O	1.691156	1.694518	-0.440900
O	1.877259	-4.065938	2.235862
N	1.001304	-2.557182	-3.182798
C	-0.909596	2.366051	1.193797
C	-0.854700	3.178214	-0.066177
C	-0.684300	1.673389	-0.135466
C	0.218598	2.523436	2.183466
C	-2.242011	2.107199	1.856826
C	-2.049498	3.792332	-0.657669
C	0.633934	1.132890	-0.525989
C	-2.113720	5.017274	-1.165341
C	1.702254	-0.767707	-1.412037
C	2.397752	-1.408310	-0.236615
C	1.296195	-1.767624	-2.402650
C	1.771307	-2.453455	0.435556
C	3.634320	-0.941354	0.173603
C	2.406789	-3.044722	1.516749
C	4.258169	-1.539862	1.260773
C	3.655725	-2.586683	1.930295
C	0.731191	-4.676351	1.795111
C	-0.452014	-4.440642	2.475133
C	0.770884	-5.540854	0.710798
C	-1.610162	-5.086758	2.066844
C	-0.394053	-6.173403	0.306412
C	-1.585481	-5.949460	0.981904
H	0.066472	3.733382	-0.201187
H	-1.527622	1.101000	-0.505131
H	0.365031	1.603283	2.751906
H	-0.030024	3.314663	2.892448
H	1.164375	2.782068	1.714892
H	-3.041330	1.892565	1.148602
H	-2.547563	2.971336	2.448629
H	-2.168388	1.251512	2.529194
H	-2.961955	3.209977	-0.692664
H	2.382350	-0.065134	-1.903663
H	0.801841	-2.805597	0.105131
H	4.104560	-0.114550	-0.341272
H	5.225781	-1.184816	1.588760
H	4.140556	-3.058800	2.774670
H	-0.459603	-3.765058	3.320451
H	1.703361	-5.714670	0.189288
H	-2.535483	-4.910674	2.598970
H	-0.368232	-6.844923	-0.541132
H	-2.490977	-6.447614	0.663259

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	1.717685
Cl2	C14	1.719106
O3	C13	1.344400
O3	C15	1.423951
O4	C13	1.200160
O5	C20	1.356616
O5	C23	1.371254
N6	C17	1.148474
C7	C10	1.508985
C7	C8	1.500052
C7	C11	1.510610
C7	C9	1.515744
C8	H29	1.083973
C8	C12	1.467837
C8	C9	1.516026
C9	H30	1.084192
C9	C13	1.477291
C10	H33	1.086714
C10	H31	1.091443
C10	H32	1.091104
C11	H34	1.089293
C11	H35	1.091020
C11	H36	1.090733
C12	C14	1.327531
C12	H37	1.083023
C15	H38	1.094457
C15	C16	1.508545
C15	C17	1.464934
C16	C19	1.383990
C16	C18	1.391609
C18	H39	1.083074
C18	C20	1.386511
C19	C21	1.389006
C19	H40	1.081585
C20	C22	1.393076
C21	H41	1.081622
C21	C22	1.380954
C22	H42	1.082093
C23	C25	1.387327
C23	C24	1.384905
C24	C26	1.387614
C24	H43	1.082143
C25	H44	1.082450
C25	C27	1.385902
C26	C28	1.386347
C26	H45	1.081842
C27	C28	1.387783
C27	H46	1.081636
C28	H47	1.081487

Total SCF energy

	Value	Units
Total Energy	-2050.66204494	Eh
Nuclear Repulsion	2713.14500443	Eh
Electronic Energy	-4763.80704937	Eh
One Electron Energy	-8201.66857517	Eh
Two Electron Energy	3437.86152580	Eh
Potential Energy	-4095.20111415	Eh
Kinetic Energy	2044.53906921	Eh
Virial Ratio	2.00299480
Dispersion correction	-0.023395272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64328	-5.94706	-0.30378
y	-29.26773	29.11574	-0.15199
z	22.33565	-20.91620	1.41945
μ [Debye]			3.70983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66204494	Eh
Final Single Point Energy	-2050.68544021
Nuclear Repulsion	2713.14500443	Eh
Dispersion correction	-0.023395272	Eh

Report data

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