Cypermethrin_CONF137_water

Title:	Cypermethrin_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456917
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_CONF137_water
Cl	-0.460532	-0.327269	-2.246952
Cl	-2.034693	-1.780242	-4.189585
O	2.010739	-1.747990	0.646846
O	0.259717	-0.839655	1.694129
O	0.558638	3.676447	0.128282
N	2.901331	-0.124391	3.544895
C	-1.259878	-3.431861	0.742976
C	-1.496519	-2.303803	-0.193456
C	-0.068823	-2.668157	0.183301
C	-1.661484	-3.270143	2.187765
C	-1.396773	-4.845929	0.233959
C	-1.920426	-2.477301	-1.598532
C	0.697091	-1.668310	0.933850
C	-1.529995	-1.643239	-2.552288
C	2.831817	-0.632199	0.981126
C	2.477748	0.557431	0.119627
C	2.822690	-0.354321	2.420456
C	1.725685	1.620167	0.597956
C	2.850289	0.506617	-1.219423
C	1.306618	2.607237	-0.284238
C	2.449737	1.514682	-2.081122
C	1.662110	2.560389	-1.624005
C	-0.375224	3.500975	1.123670
C	-0.443397	4.473926	2.109142
C	-1.253415	2.423267	1.121866
C	-1.404846	4.367524	3.104955
C	-2.200123	2.323754	2.130906
C	-2.280857	3.291308	3.124750
H	-1.850326	-1.385379	0.268840
H	0.501406	-3.198351	-0.570102
H	-2.656930	-3.691383	2.336785
H	-1.697227	-2.231724	2.508801
H	-0.974675	-3.807011	2.843928
H	-0.834769	-5.533400	0.867773
H	-1.030496	-4.963683	-0.786344
H	-2.442721	-5.157093	0.253348
H	-2.586202	-3.291067	-1.862347
H	3.844778	-0.964692	0.743105
H	1.455242	1.677938	1.644393
H	3.443966	-0.319966	-1.588534
H	2.737171	1.479848	-3.123159
H	1.328840	3.337896	-2.299208
H	0.247325	5.307644	2.094919
H	-1.207020	1.668411	0.345874
H	-1.458961	5.127715	3.873389
H	-2.882589	1.483744	2.134353
H	-3.022763	3.207437	3.907455

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	1.723008
Cl2	C14	1.718788
O3	C13	1.346993
O3	C15	1.425097
O4	C13	1.206644
O5	C23	1.376113
O5	C20	1.368524
N6	C17	1.150398
C7	C10	1.508262
C7	C8	1.485065
C7	C11	1.509115
C7	C9	1.521543
C8	C12	1.477849
C8	H29	1.087382
C8	C9	1.520860
C9	H30	1.083459
C9	C13	1.466166
C10	H32	1.087500
C10	H31	1.091129
C10	H33	1.091093
C11	H36	1.091424
C11	H35	1.090433
C11	H34	1.090956
C12	H37	1.084007
C12	C14	1.325800
C15	C16	1.510882
C15	H38	1.092381
C15	C17	1.465937
C16	C18	1.387013
C16	C19	1.390836
C18	H39	1.082362
C18	C20	1.388593
C19	H40	1.082559
C19	C21	1.385338
C20	C22	1.386919
C21	C22	1.386656
C21	H41	1.081514
C22	H42	1.082352
C23	C24	1.386519
C23	C25	1.390208
C24	H43	1.082767
C24	C26	1.388290
C25	C27	1.387199
C25	H44	1.083570
C26	C28	1.387814
C26	H45	1.082271
C27	C28	1.389390
C27	H46	1.082307
C28	H47	1.081705

Solvation input


CPCM Dielectric	-0.03836458Eh
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	-2050.66844461	Eh
Nuclear Repulsion	2961.18983008	Eh
Electronic Energy	-5011.85827470	Eh
One Electron Energy	-8699.01723122	Eh
Two Electron Energy	3687.15895652	Eh
Potential Energy	-4095.13385521	Eh
Kinetic Energy	2044.46541060	Eh
Virial Ratio	2.00303406
Dispersion correction	-0.029076789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36108	4.89594	-0.46514
y	-7.97278	6.01936	-1.95342
z	20.95356	-22.71269	-1.75913
μ [Debye]			6.78557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66844461	Eh
Final Single Point Energy	-2050.6975214
CPCM Dielectric	-0.03836458	Eh
Nuclear Repulsion	2961.18983008	Eh
Dispersion correction	-0.029076789	Eh

Report data

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