Cypermethrin_CONF162_water

Title:	Cypermethrin_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456930
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_CONF162_water
Cl	-3.196072	-4.996474	-1.363359
Cl	-2.277482	-7.246946	0.187460
O	1.655085	-1.212089	0.458477
O	-0.163236	-1.000118	-0.822273
O	0.643395	4.220902	-1.616834
N	4.773375	-0.133443	0.430338
C	-1.382981	-2.366642	1.786356
C	-1.426277	-3.282275	0.595553
C	-0.127819	-2.598990	0.965843
C	-2.127126	-1.057681	1.690148
C	-1.369508	-2.937001	3.182903
C	-1.516814	-4.740101	0.734995
C	0.404630	-1.542407	0.091671
C	-2.237553	-5.540208	-0.040057
C	2.248495	-0.128437	-0.241615
C	1.633309	1.205257	0.117995
C	3.659637	-0.150658	0.144459
C	1.414693	2.133288	-0.887369
C	1.317385	1.503074	1.438270
C	0.870045	3.370302	-0.571224
C	0.759093	2.736620	1.734594
C	0.527703	3.675706	0.739695
C	0.714961	5.579915	-1.414615
C	1.795459	6.161497	-0.762925
C	-0.304986	6.358810	-1.938856
C	1.838927	7.541327	-0.628193
C	-0.241913	7.739732	-1.807513
C	0.823437	8.335282	-1.146705
H	-1.926232	-2.864126	-0.270548
H	0.626931	-3.205775	1.453512
H	-3.127003	-1.177324	2.109284
H	-2.246141	-0.702626	0.669134
H	-1.619653	-0.280008	2.264150
H	-0.760614	-3.834950	3.273568
H	-2.383459	-3.183162	3.502291
H	-0.971924	-2.199928	3.882064
H	-0.947366	-5.211766	1.527236
H	2.205270	-0.286330	-1.324136
H	1.662234	1.898692	-1.915942
H	1.497463	0.787366	2.229978
H	0.496415	2.975175	2.756306
H	0.082122	4.628871	0.993016
H	2.596749	5.550944	-0.364994
H	-1.137590	5.889719	-2.448140
H	2.677771	7.996723	-0.118342
H	-1.036658	8.348734	-2.218430
H	0.865395	9.410867	-1.038995

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	1.722072
Cl2	C14	1.722299
O3	C13	1.344356
O3	C15	1.420058
O4	C13	1.204924
O5	C23	1.375838
O5	C20	1.366818
N6	C17	1.149972
C7	C10	1.508770
C7	C11	1.508587
C7	C9	1.517451
C7	C8	1.502754
C8	C12	1.467276
C8	H29	1.083944
C8	C9	1.513270
C9	C13	1.471070
C9	H30	1.084277
C10	H32	1.087519
C10	H33	1.091688
C10	H31	1.090754
C11	H35	1.091192
C11	H34	1.088708
C11	H36	1.090952
C12	H37	1.083690
C12	C14	1.326779
C15	C17	1.463171
C15	H38	1.094829
C15	C16	1.512122
C16	C18	1.385565
C16	C19	1.389831
C18	H39	1.083639
C18	C20	1.388090
C19	C21	1.386050
C19	H40	1.082344
C20	C22	1.388877
C21	C22	1.387533
C21	H41	1.081575
C22	H42	1.082237
C23	C24	1.389393
C23	C25	1.386289
C24	C26	1.387074
C24	H43	1.083139
C25	C27	1.388587
C25	H44	1.082888
C26	H45	1.082124
C26	C28	1.389402
C27	H46	1.082292
C27	C28	1.387918
C28	H47	1.081779

Solvation input


CPCM Dielectric	-0.03809716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67273326	Eh
Nuclear Repulsion	2656.17649538	Eh
Electronic Energy	-4706.84922864	Eh
One Electron Energy	-8087.82285043	Eh
Two Electron Energy	3380.97362179	Eh
Potential Energy	-4095.13010905	Eh
Kinetic Energy	2044.45737579	Eh
Virial Ratio	2.00304010
Dispersion correction	-0.023578389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50523	-5.51361	-1.00838
y	39.29455	-38.24716	1.04739
z	15.83653	-14.19639	1.64014
μ [Debye]			5.57107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67273326	Eh
Final Single Point Energy	-2050.69631165
CPCM Dielectric	-0.03809716	Eh
Nuclear Repulsion	2656.17649538	Eh
Dispersion correction	-0.023578389	Eh

Report data

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