Cypermethrin_theta_CONF224_gas

Title:	Cypermethrin_theta_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421620
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_theta_CONF224_gas
Cl	1.468909	-0.276231	2.295315
Cl	4.313908	-0.382344	1.817949
O	-1.611812	-1.295189	-0.397942
O	-1.928056	-2.640870	1.367132
O	-0.941402	3.671347	-0.445531
N	-4.023703	-1.490237	-2.662784
C	0.837868	-3.109092	-0.910826
C	1.197714	-1.739690	-0.432868
C	0.217097	-2.561967	0.365429
C	0.028734	-3.258441	-2.176294
C	1.828928	-4.229881	-0.702238
C	2.533122	-1.426233	0.119044
C	-1.206910	-2.198198	0.520682
C	2.737407	-0.789157	1.262864
C	-2.947024	-0.839718	-0.368522
C	-3.007538	0.660401	-0.167213
C	-3.549751	-1.207302	-1.655278
C	-1.885585	1.447655	-0.384171
C	-4.214970	1.233466	0.200976
C	-1.982973	2.825844	-0.237942
C	-4.298246	2.610908	0.339339
C	-3.191916	3.411271	0.121934
C	0.318193	3.151728	-0.609341
C	1.113808	2.940636	0.505333
C	0.789644	2.875272	-1.883945
C	2.402203	2.456441	0.339239
C	2.078163	2.382484	-2.038020
C	2.884801	2.169272	-0.929240
H	0.769871	-0.921492	-1.006738
H	0.596401	-3.018424	1.272294
H	0.700739	-3.373122	-3.028224
H	-0.613237	-2.406283	-2.383432
H	-0.599602	-4.149358	-2.133451
H	2.401461	-4.114677	0.218378
H	2.537510	-4.274954	-1.531522
H	1.315290	-5.190823	-0.654505
H	3.404878	-1.688109	-0.469572
H	-3.506697	-1.343113	0.426909
H	-0.945764	0.994471	-0.664795
H	-5.086781	0.615212	0.374828
H	-5.236167	3.066312	0.627233
H	-3.252378	4.485764	0.232403
H	0.728461	3.161982	1.492306
H	0.155733	3.051423	-2.743477
H	3.029240	2.299168	1.206329
H	2.451906	2.168227	-3.030888
H	3.889121	1.785892	-1.050834

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	1.714099
Cl2	C14	1.720166
O3	C13	1.350274
O3	C15	1.411067
O4	C13	1.196866
O5	C23	1.372376
O5	C20	1.357512
N6	C17	1.148804
C7	C11	1.510588
C7	C8	1.494388
C7	C10	1.509441
C7	C9	1.521029
C8	C12	1.478573
C8	H29	1.087117
C8	C9	1.508319
C9	C13	1.477913
C9	H30	1.083803
C10	H32	1.086833
C10	H33	1.091043
C10	H31	1.091113
C11	H36	1.090647
C11	H35	1.091711
C11	H34	1.090229
C12	C14	1.325112
C12	H37	1.083977
C15	H38	1.095149
C15	C17	1.467698
C15	C16	1.514775
C16	C19	1.386311
C16	C18	1.387666
C18	H39	1.080458
C18	C20	1.389342
C19	H40	1.082828
C19	C21	1.386876
C20	C22	1.390604
C21	H41	1.081652
C21	C22	1.382683
C22	H42	1.081848
C23	C25	1.386834
C23	C24	1.385663
C24	C26	1.386360
C24	H43	1.082406
C25	C27	1.388114
C25	H44	1.082436
C26	H45	1.081552
C26	C28	1.387230
C27	H46	1.082302
C27	C28	1.387630
C28	H47	1.081861

Total SCF energy

	Value	Units
Total Energy	-2050.65542063	Eh
Nuclear Repulsion	2970.65669748	Eh
Electronic Energy	-5021.31211811	Eh
One Electron Energy	-8716.33732654	Eh
Two Electron Energy	3695.02520843	Eh
Potential Energy	-4095.19416784	Eh
Kinetic Energy	2044.53874721	Eh
Virial Ratio	2.00299171
Dispersion correction	-0.030471528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98172	6.26804	1.28632
y	-8.32183	8.48502	0.16319
z	-17.55147	17.60130	0.04983
μ [Debye]			3.29820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65542063	Eh
Final Single Point Energy	-2050.68589216
Nuclear Repulsion	2970.65669748	Eh
Dispersion correction	-0.030471528	Eh

Report data

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