Cypermethrin_CONF57_octanol

Title:	Cypermethrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456878
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_CONF57_octanol
Cl	-4.480318	-2.797526	-0.212209
Cl	-3.991059	-5.614946	0.174492
O	1.829377	-1.361328	-0.444960
O	-0.080140	-0.206908	-0.571184
O	2.016637	4.470619	0.047011
N	4.810739	-1.223012	-1.869184
C	-0.658061	-2.051713	1.943761
C	-1.510504	-2.434017	0.766130
C	-0.014235	-2.301717	0.591956
C	-0.791170	-0.647885	2.480845
C	-0.359147	-3.069259	3.017658
C	-2.117679	-3.766046	0.657974
C	0.522120	-1.179282	-0.196430
C	-3.359054	-4.014676	0.261376
C	2.504734	-0.282462	-1.080747
C	2.703713	0.882386	-0.139969
C	3.792840	-0.830197	-1.510834
C	2.255254	2.138527	-0.515317
C	3.308483	0.681621	1.095821
C	2.405289	3.203969	0.363975
C	3.463370	1.757258	1.955111
C	3.009076	3.018268	1.599079
C	0.878399	4.688323	-0.682431
C	-0.292921	3.974044	-0.460057
C	0.920928	5.706801	-1.623787
C	-1.424094	4.286265	-1.200412
C	-0.221848	6.015037	-2.347853
C	-1.395911	5.303476	-2.145179
H	-2.089752	-1.618752	0.347990
H	0.557686	-3.220277	0.520648
H	-1.112164	0.074333	1.733072
H	0.155184	-0.302191	2.901872
H	-1.531873	-0.634627	3.282413
H	-0.158641	-4.064543	2.623060
H	-1.196645	-3.146865	3.713513
H	0.518931	-2.764859	3.589906
H	-1.510980	-4.623536	0.923642
H	1.972545	0.041012	-1.981177
H	1.789633	2.277990	-1.483414
H	3.658775	-0.300365	1.389055
H	3.935091	1.614380	2.918273
H	3.122485	3.856424	2.275019
H	-0.332963	3.183770	0.279644
H	1.840877	6.255325	-1.783584
H	-2.336490	3.729814	-1.029151
H	-0.187180	6.811375	-3.080196
H	-2.283661	5.541960	-2.715881

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	1.721328
Cl2	C14	1.722743
O3	C13	1.343067
O3	C15	1.422773
O4	C13	1.203607
O5	C20	1.362321
O5	C23	1.369331
N6	C17	1.148406
C7	C9	1.518022
C7	C10	1.508943
C7	C8	1.503207
C7	C11	1.509306
C8	C9	1.512171
C8	H29	1.083986
C8	C12	1.467876
C9	C13	1.472783
C9	H30	1.084403
C10	H31	1.088026
C10	H33	1.091480
C10	H32	1.091950
C11	H34	1.089266
C11	H35	1.091623
C11	H36	1.091397
C12	C14	1.326695
C12	H37	1.083491
C15	C16	1.510472
C15	C17	1.464311
C15	H38	1.094822
C16	C18	1.385602
C16	C19	1.390407
C18	H39	1.083266
C18	C20	1.389544
C19	H40	1.083045
C19	C21	1.385411
C20	C22	1.387273
C21	H41	1.081950
C21	C22	1.386827
C22	H42	1.082710
C23	C25	1.387536
C23	C24	1.389833
C24	H43	1.083187
C24	C26	1.387501
C25	H44	1.082922
C25	C27	1.387522
C26	H45	1.082328
C26	C28	1.388559
C27	C28	1.387739
C27	H46	1.082443
C28	H47	1.081978

Solvation input


CPCM Dielectric	-0.03121484Eh
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	-2050.68650116	Eh
Nuclear Repulsion	2737.77973884	Eh
Electronic Energy	-4788.46624000	Eh
One Electron Energy	-8250.77475849	Eh
Two Electron Energy	3462.30851849	Eh
Potential Energy	-4095.16628083	Eh
Kinetic Energy	2044.47977967	Eh
Virial Ratio	2.00303584
Dispersion correction	-0.024400196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12168	-16.70214	-0.58046
y	23.35984	-23.17253	0.18731
z	13.35766	-11.88384	1.47382
μ [Debye]			4.05428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68650116	Eh
Final Single Point Energy	-2050.71090135
CPCM Dielectric	-0.03121484	Eh
Nuclear Repulsion	2737.77973884	Eh
Dispersion correction	-0.024400196	Eh

Report data

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