Cypermethrin_CONF92_water

Title:	Cypermethrin_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457008
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_CONF92_water
Cl	-1.394003	-6.079539	-0.866233
Cl	-2.705514	-6.591874	1.651999
O	1.260462	-0.691643	1.327124
O	1.185107	-1.623985	-0.703278
O	-0.084034	3.779309	-0.477560
N	3.475387	0.841872	3.224221
C	-1.900763	-1.713573	0.028757
C	-1.296408	-3.084433	0.122526
C	-0.632953	-1.923384	0.836439
C	-1.856272	-1.020319	-1.310175
C	-3.136909	-1.376742	0.826649
C	-1.897120	-4.142075	0.943620
C	0.672473	-1.432122	0.370327
C	-1.977936	-5.424612	0.614568
C	2.482736	-0.056082	0.979355
C	2.282494	1.093154	0.018460
C	3.027810	0.430944	2.247388
C	1.223738	1.970168	0.214169
C	3.156604	1.268005	-1.043595
C	1.028961	3.012105	-0.678818
C	2.959456	2.328257	-1.917738
C	1.894384	3.199480	-1.751380
C	-0.078256	5.124222	-0.751665
C	-1.243487	5.654853	-1.286787
C	1.003098	5.941758	-0.448496
C	-1.328340	7.020458	-1.516087
C	0.907530	7.304284	-0.695470
C	-0.253486	7.850053	-1.226603
H	-0.789552	-3.413311	-0.777706
H	-0.770801	-1.876304	1.910555
H	-2.776411	-1.234363	-1.856485
H	-1.026096	-1.339932	-1.935893
H	-1.791873	0.061943	-1.184473
H	-3.127008	-1.796263	1.831344
H	-4.029571	-1.742954	0.316685
H	-3.232280	-0.294570	0.926569
H	-2.304764	-3.861984	1.907455
H	3.201897	-0.772922	0.569269
H	0.539882	1.848703	1.045663
H	3.979230	0.580709	-1.193033
H	3.631791	2.468286	-2.753419
H	1.741716	4.005440	-2.457277
H	-2.078350	5.003802	-1.512980
H	1.909185	5.532080	-0.020512
H	-2.239866	7.433144	-1.927950
H	1.749036	7.942975	-0.461462
H	-0.320838	8.913876	-1.410368

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	1.721243
Cl2	C14	1.722827
O3	C15	1.420857
O3	C13	1.345177
O4	C13	1.205086
O5	C20	1.366698
O5	C23	1.372573
N6	C17	1.150387
C7	C10	1.508416
C7	C11	1.509352
C7	C9	1.517799
C7	C8	1.501098
C8	C9	1.515876
C8	H29	1.084196
C8	C12	1.467534
C9	H30	1.083948
C9	C13	1.470624
C10	H33	1.091439
C10	H32	1.087597
C10	H31	1.091295
C11	H36	1.090952
C11	H35	1.091339
C11	H34	1.088810
C12	H37	1.083329
C12	C14	1.326540
C15	H38	1.095090
C15	C17	1.463628
C15	C16	1.511344
C16	C18	1.388676
C16	C19	1.386579
C18	C20	1.386000
C18	H39	1.083418
C19	H40	1.082322
C19	C21	1.388210
C20	C22	1.390847
C21	C22	1.386031
C21	H41	1.081668
C22	H42	1.082206
C23	C25	1.389102
C23	C24	1.387692
C24	H43	1.082602
C24	C26	1.387320
C25	C27	1.388023
C25	H44	1.082589
C26	C28	1.388287
C26	H45	1.082045
C27	C28	1.388497
C27	H46	1.082044
C28	H47	1.081677

Solvation input


CPCM Dielectric	-0.03726340Eh
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	-2050.67282090	Eh
Nuclear Repulsion	2682.32783424	Eh
Electronic Energy	-4733.00065514	Eh
One Electron Energy	-8140.09881378	Eh
Two Electron Energy	3407.09815863	Eh
Potential Energy	-4095.12268400	Eh
Kinetic Energy	2044.44986310	Eh
Virial Ratio	2.00304383
Dispersion correction	-0.023413895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47484	0.60124	-0.87360
y	42.85702	-41.59563	1.26139
z	-9.50528	8.38500	-1.12028
μ [Debye]			4.82897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6728209	Eh
Final Single Point Energy	-2050.6962348
CPCM Dielectric	-0.0372634	Eh
Nuclear Repulsion	2682.32783424	Eh
Dispersion correction	-0.023413895	Eh

Report data

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