Cypermethrin_zeta_CONF251_gas

Title:	Cypermethrin_zeta_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421230
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_CONF251_gas
Cl	-1.946004	5.797757	-2.641479
Cl	-4.553854	4.621760	-2.266319
O	0.863682	0.603524	0.137041
O	1.702719	2.476678	-0.747836
O	-0.025033	-4.232609	1.207570
N	2.083929	-0.615921	-2.777858
C	-0.590580	3.812870	0.942446
C	-0.994891	3.722458	-0.499033
C	-0.493093	2.485081	0.214097
C	0.648674	4.604709	1.282455
C	-1.659530	3.905623	2.005232
C	-2.402239	3.782182	-0.921261
C	0.802764	1.907276	-0.196578
C	-2.893496	4.623727	-1.822648
C	2.049023	-0.092866	-0.213595
C	2.095704	-1.378887	0.571527
C	2.059756	-0.367772	-1.656553
C	1.022515	-2.257942	0.532313
C	3.226631	-1.686742	1.312521
C	1.079596	-3.444068	1.248530
C	3.276298	-2.879277	2.018809
C	2.210338	-3.761287	1.996611
C	0.098679	-5.582784	1.395881
C	-0.668231	-6.176561	2.385182
C	0.928256	-6.346952	0.585396
C	-0.608515	-7.551558	2.560114
C	0.985519	-7.718026	0.776439
C	0.220235	-8.325395	1.762456
H	-0.283509	4.156329	-1.193079
H	-1.237219	1.749754	0.499515
H	1.396748	4.586302	0.494526
H	1.109766	4.227490	2.197043
H	0.375418	5.646309	1.457310
H	-2.524682	3.275975	1.800854
H	-2.015338	4.932791	2.097174
H	-1.258429	3.602984	2.973425
H	-3.104610	3.091291	-0.471475
H	2.933122	0.511600	0.010834
H	0.137964	-2.035644	-0.051412
H	4.065590	-1.003375	1.341040
H	4.153969	-3.123452	2.601788
H	2.258410	-4.683332	2.560555
H	-1.311004	-5.564164	3.003724
H	1.517033	-5.875727	-0.191506
H	-1.210833	-8.016646	3.329139
H	1.628642	-8.315622	0.144200
H	0.266590	-9.396595	1.903693

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	1.716558
Cl2	C14	1.718615
O3	C15	1.418780
O3	C13	1.347138
O4	C13	1.199176
O5	C23	1.368846
O5	C20	1.357822
N6	C17	1.148689
C7	C8	1.499834
C7	C11	1.510222
C7	C9	1.517570
C7	C10	1.509426
C8	C12	1.470535
C8	H29	1.084439
C8	C9	1.513756
C9	H30	1.084386
C9	C13	1.477077
C10	H33	1.090951
C10	H32	1.091500
C10	H31	1.086640
C11	H36	1.090812
C11	H35	1.090929
C11	H34	1.089364
C12	H37	1.083034
C12	C14	1.327415
C15	C16	1.507463
C15	H38	1.094248
C15	C17	1.468951
C16	C18	1.387808
C16	C19	1.386666
C18	C20	1.386766
C18	H39	1.082858
C19	C21	1.386885
C19	H40	1.082431
C20	C22	1.392419
C21	H41	1.081569
C21	C22	1.383729
C22	H42	1.081901
C23	C24	1.385438
C23	C25	1.388898
C24	C26	1.387366
C24	H43	1.082027
C25	C27	1.385504
C25	H44	1.082723
C26	C28	1.386329
C26	H45	1.081893
C27	H46	1.081875
C27	C28	1.388087
C28	H47	1.081465

Total SCF energy

	Value	Units
Total Energy	-2050.66075280	Eh
Nuclear Repulsion	2617.04012848	Eh
Electronic Energy	-4667.70088128	Eh
One Electron Energy	-8009.43705716	Eh
Two Electron Energy	3341.73617588	Eh
Potential Energy	-4095.18973158	Eh
Kinetic Energy	2044.52897879	Eh
Virial Ratio	2.00299911
Dispersion correction	-0.022103367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29540	-16.24758	0.04782
y	-24.93479	24.08566	-0.84913
z	28.95676	-26.50885	2.44791
μ [Debye]			6.58694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6607528	Eh
Final Single Point Energy	-2050.68285616
Nuclear Repulsion	2617.04012848	Eh
Dispersion correction	-0.022103367	Eh

Report data

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