Cypermethrin_CONF189_octanol

Title:	Cypermethrin_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456795
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_CONF189_octanol
Cl	-0.945730	-2.360197	3.691754
Cl	-3.705074	-3.188245	3.527495
O	1.166474	-1.423694	-0.575614
O	-0.358174	-0.558377	-1.955023
O	0.788494	4.466258	-0.509417
N	4.372069	-1.011458	0.034103
C	-0.531041	-3.968364	-0.571847
C	-0.830595	-3.132887	0.636809
C	-0.918868	-2.515267	-0.754600
C	0.889790	-4.438756	-0.774293
C	-1.547708	-4.971381	-1.065105
C	-2.067916	-3.276484	1.411730
C	-0.033363	-1.414083	-1.171690
C	-2.209986	-2.978352	2.697502
C	2.000796	-0.293699	-0.794095
C	1.518303	0.910561	-0.018441
C	3.325132	-0.708503	-0.327459
C	1.381139	2.126866	-0.669943
C	1.208369	0.783203	1.330419
C	0.914424	3.227293	0.039893
C	0.750596	1.891283	2.024942
C	0.594894	3.111340	1.386120
C	0.507886	4.631794	-1.839555
C	1.197453	5.634836	-2.505914
C	-0.470578	3.888911	-2.489605
C	0.901978	5.898740	-3.835702
C	-0.745142	4.155019	-3.823351
C	-0.064662	5.157972	-4.501637
H	0.042853	-2.843254	1.208490
H	-1.922426	-2.367428	-1.137334
H	0.992325	-5.451761	-0.381000
H	1.630877	-3.822896	-0.270727
H	1.140480	-4.473687	-1.836225
H	-1.341156	-5.232634	-2.104375
H	-2.572394	-4.603204	-1.024090
H	-1.496394	-5.889041	-0.476254
H	-2.948784	-3.646182	0.900242
H	2.082670	-0.057397	-1.859738
H	1.636570	2.206043	-1.719588
H	1.319091	-0.166020	1.839504
H	0.503419	1.804602	3.074712
H	0.229872	3.974512	1.928424
H	1.953252	6.208585	-1.983577
H	-1.018222	3.112406	-1.969392
H	1.437173	6.685381	-4.352217
H	-1.505207	3.575104	-4.331310
H	-0.288784	5.361990	-5.540440

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	1.723077
Cl2	C14	1.722856
O3	C15	1.421519
O3	C13	1.339779
O4	C13	1.204718
O5	C20	1.361115
O5	C23	1.369456
N6	C17	1.148297
C7	C9	1.515025
C7	C8	1.499535
C7	C11	1.510946
C7	C10	1.510303
C8	C9	1.524882
C8	H29	1.083336
C8	C12	1.466999
C9	H30	1.084191
C9	C13	1.473326
C10	H31	1.091500
C10	H33	1.091680
C10	H32	1.087231
C11	H36	1.091549
C11	H35	1.089595
C11	H34	1.091329
C12	C14	1.327508
C12	H37	1.083617
C15	C16	1.511516
C15	H38	1.094594
C15	C17	1.464130
C16	C18	1.386603
C16	C19	1.389857
C18	H39	1.083175
C18	C20	1.390190
C19	H40	1.082798
C19	C21	1.385554
C20	C22	1.388478
C21	H41	1.081955
C21	C22	1.385957
C22	H42	1.082774
C23	C24	1.387671
C23	C25	1.389904
C24	H43	1.083169
C24	C26	1.387547
C25	H44	1.083280
C25	C27	1.387472
C26	H45	1.082601
C26	C28	1.388020
C27	H46	1.082600
C27	C28	1.388899
C28	H47	1.082112

Solvation input


CPCM Dielectric	-0.03147291Eh
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	-2050.68382020	Eh
Nuclear Repulsion	2764.85737005	Eh
Electronic Energy	-4815.54119025	Eh
One Electron Energy	-8304.93348197	Eh
Two Electron Energy	3489.39229172	Eh
Potential Energy	-4095.14371669	Eh
Kinetic Energy	2044.45989649	Eh
Virial Ratio	2.00304429
Dispersion correction	-0.024746554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49808	-7.76779	-1.26971
y	2.63946	-3.34734	-0.70788
z	-28.53176	27.45102	-1.08074
μ [Debye]			4.60428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6838202	Eh
Final Single Point Energy	-2050.70856676
CPCM Dielectric	-0.03147291	Eh
Nuclear Repulsion	2764.85737005	Eh
Dispersion correction	-0.024746554	Eh

Report data

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