Cypermethrin_zeta_CONF316_gas

Title:	Cypermethrin_zeta_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421212
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_CONF316_gas
Cl	-2.721393	3.692109	1.082442
Cl	-3.239535	6.352638	0.088255
O	0.536843	1.004293	0.651629
O	-1.000191	0.345972	-0.833862
O	1.635599	-4.716722	-0.824480
N	1.715259	-0.239600	3.491273
C	-0.034898	3.000676	-2.265234
C	-1.383669	3.165659	-1.648590
C	-0.257284	2.623417	-0.807230
C	0.162240	1.931880	-3.312043
C	0.818907	4.226442	-2.487663
C	-1.954028	4.498226	-1.352271
C	-0.313467	1.214321	-0.373793
C	-2.556305	4.806302	-0.211455
C	0.630010	-0.329410	1.115642
C	1.461786	-1.209947	0.208575
C	1.241988	-0.252308	2.444892
C	1.134925	-2.553062	0.111933
C	2.550336	-0.695900	-0.481632
C	1.913732	-3.395995	-0.671462
C	3.300907	-1.541804	-1.283560
C	2.996148	-2.889207	-1.377726
C	1.059371	-5.406838	0.208082
C	1.594412	-5.369735	1.489904
C	-0.051558	-6.186717	-0.073258
C	1.000632	-6.117570	2.493973
C	-0.628792	-6.940171	0.938809
C	-0.110273	-6.905290	2.224307
H	-2.116758	2.416590	-1.938938
H	0.189059	3.298917	-0.086445
H	1.189025	1.561972	-3.302386
H	-0.027967	2.349548	-4.302201
H	-0.500307	1.080149	-3.179199
H	0.579896	4.692333	-3.445757
H	1.875872	3.957235	-2.509590
H	0.686296	4.978940	-1.709766
H	-1.913491	5.262560	-2.119568
H	-0.367082	-0.768732	1.231594
H	0.272371	-2.940519	0.640772
H	2.815690	0.349377	-0.399091
H	4.147739	-1.150605	-1.831317
H	3.588551	-3.552531	-1.993733
H	2.466084	-4.763557	1.702992
H	-0.453628	-6.202954	-1.077812
H	1.415827	-6.086929	3.492688
H	-1.493824	-7.552065	0.718803
H	-0.565972	-7.490274	3.011660

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	1.715474
Cl2	C14	1.716911
O3	C15	1.415186
O3	C13	1.348566
O4	C13	1.198868
O5	C20	1.358342
O5	C23	1.369118
N6	C17	1.148503
C7	C10	1.508972
C7	C8	1.492197
C7	C9	1.522352
C7	C11	1.510285
C8	C12	1.479476
C8	H29	1.087578
C8	C9	1.506870
C9	H30	1.083999
C9	C13	1.475322
C10	H32	1.091347
C10	H33	1.087227
C10	H31	1.091427
C11	H36	1.090396
C11	H34	1.091845
C11	H35	1.090930
C12	C14	1.326314
C12	H37	1.083787
C15	C16	1.513264
C15	C17	1.465390
C15	H38	1.095738
C16	C19	1.387649
C16	C18	1.385690
C18	C20	1.389527
C18	H39	1.083417
C19	H40	1.081587
C19	C21	1.386362
C20	C22	1.388261
C21	C22	1.384644
C21	H41	1.081757
C22	H42	1.081852
C23	C24	1.389501
C23	C25	1.386191
C24	H43	1.082899
C24	C26	1.385636
C25	H44	1.082152
C25	C27	1.387506
C26	H45	1.082015
C26	C28	1.388284
C27	H46	1.082172
C27	C28	1.386573
C28	H47	1.081570

Total SCF energy

	Value	Units
Total Energy	-2050.65889869	Eh
Nuclear Repulsion	2725.22264094	Eh
Electronic Energy	-4775.88153963	Eh
One Electron Energy	-8225.85441508	Eh
Two Electron Energy	3449.97287545	Eh
Potential Energy	-4095.18982787	Eh
Kinetic Energy	2044.53092918	Eh
Virial Ratio	2.00299725
Dispersion correction	-0.024501885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.29169	-19.17618	0.11551
y	-23.29725	23.36818	0.07094
z	-17.45009	15.92727	-1.52282
μ [Debye]			3.88601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65889869	Eh
Final Single Point Energy	-2050.68340057
Nuclear Repulsion	2725.22264094	Eh
Dispersion correction	-0.024501885	Eh

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