Cypermethrin_CONF38_octanol

Title:	Cypermethrin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456847
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_CONF38_octanol
Cl	-3.562315	-4.008745	-1.187819
Cl	-3.250451	-5.893599	0.972880
O	1.802547	-0.968048	0.418163
O	0.182851	-0.428072	-1.031091
O	1.854367	4.509685	-0.630289
N	4.946320	-1.738196	-0.223217
C	-1.643253	-0.968922	1.462019
C	-1.687413	-2.151737	0.539879
C	-0.346513	-1.600933	0.989830
C	-2.095535	0.362394	0.913043
C	-1.963235	-1.138145	2.927433
C	-2.076789	-3.488511	1.005144
C	0.524680	-0.937913	0.004575
C	-2.855378	-4.337705	0.346552
C	2.776025	-0.294804	-0.379177
C	2.981167	1.110946	0.127654
C	3.990832	-1.104533	-0.280521
C	2.331380	2.152454	-0.521259
C	3.749748	1.355888	1.260841
C	2.442882	3.442709	-0.017809
C	3.873145	2.652164	1.734423
C	3.215649	3.698663	1.105927
C	0.573307	4.414599	-1.104343
C	-0.422536	3.722927	-0.423913
C	0.286603	5.099221	-2.277084
C	-1.712339	3.717461	-0.935749
C	-1.009683	5.091559	-2.771553
C	-2.013309	4.398665	-2.107878
H	-1.955093	-1.912244	-0.483241
H	0.181293	-2.175617	1.742680
H	-1.981212	0.445718	-0.165467
H	-1.544100	1.181952	1.380439
H	-3.154027	0.506598	1.141366
H	-1.557106	-2.053562	3.355736
H	-3.043884	-1.146328	3.082742
H	-1.553287	-0.302965	3.498642
H	-1.694939	-3.822283	1.962929
H	2.481030	-0.280956	-1.432218
H	1.744665	1.957408	-1.410982
H	4.258228	0.547649	1.771844
H	4.479187	2.851150	2.608684
H	3.304804	4.710623	1.480362
H	-0.205738	3.198223	0.498632
H	1.072219	5.637484	-2.793568
H	-2.488940	3.180706	-0.404867
H	-1.231329	5.627779	-3.685588
H	-3.022172	4.391398	-2.499004

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	1.721124
Cl2	C14	1.723130
O3	C13	1.343468
O3	C15	1.427119
O4	C13	1.203906
O5	C20	1.363789
O5	C23	1.369264
N6	C17	1.147942
C7	C9	1.517872
C7	C11	1.509458
C7	C8	1.500448
C7	C10	1.509416
C8	C9	1.517845
C8	C12	1.468009
C8	H29	1.084336
C9	C13	1.472854
C9	H30	1.084262
C10	H32	1.092801
C10	H31	1.087748
C10	H33	1.092397
C11	H36	1.091725
C11	H35	1.091783
C11	H34	1.089207
C12	H37	1.083774
C12	C14	1.327055
C15	C17	1.463267
C15	H38	1.093668
C15	C16	1.508341
C16	C19	1.390980
C16	C18	1.388542
C18	H39	1.083459
C18	C20	1.389479
C19	H40	1.083017
C19	C21	1.385582
C20	C22	1.387611
C21	H41	1.082227
C21	C22	1.386531
C22	H42	1.082688
C23	C25	1.387886
C23	C24	1.390359
C24	C26	1.387659
C24	H43	1.083238
C25	H44	1.083363
C25	C27	1.387413
C26	C28	1.388707
C26	H45	1.083075
C27	H46	1.082644
C27	C28	1.388464
C28	H47	1.082052

Solvation input


CPCM Dielectric	-0.03044861Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68632230	Eh
Nuclear Repulsion	2754.51234780	Eh
Electronic Energy	-4805.19867011	Eh
One Electron Energy	-8283.99979191	Eh
Two Electron Energy	3478.80112180	Eh
Potential Energy	-4095.13949931	Eh
Kinetic Energy	2044.45317701	Eh
Virial Ratio	2.00304881
Dispersion correction	-0.025010945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03507	-5.19898	-1.16391
y	34.48541	-33.09392	1.39149
z	9.38410	-7.98009	1.40401
μ [Debye]			5.83075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6863223	Eh
Final Single Point Energy	-2050.71133325
CPCM Dielectric	-0.03044861	Eh
Nuclear Repulsion	2754.5123478	Eh
Dispersion correction	-0.025010945	Eh

Report data

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