Cypermethrin_CONF345_octanol

Title:	Cypermethrin_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456832
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_CONF345_octanol
Cl	-2.821497	-3.696874	-1.016310
Cl	-3.073773	-6.464455	-0.229103
O	0.469032	-1.004824	-0.620280
O	-1.005269	-0.402693	0.945485
O	1.570626	4.749300	0.804619
N	1.589988	0.255473	-3.453984
C	0.001339	-3.088908	2.272163
C	-1.337231	-3.288621	1.650386
C	-0.232738	-2.671451	0.823832
C	0.157773	-2.048156	3.352612
C	0.907839	-4.281554	2.454213
C	-1.836648	-4.634836	1.292497
C	-0.328914	-1.256803	0.433744
C	-2.492846	-4.895668	0.171144
C	0.525360	0.337296	-1.068493
C	1.364271	1.226113	-0.174853
C	1.122339	0.271013	-2.404914
C	1.045614	2.574754	-0.103836
C	2.450069	0.713678	0.523343
C	1.838531	3.421743	0.660772
C	3.211925	1.568078	1.306701
C	2.920645	2.920979	1.372011
C	1.030832	5.470817	-0.227041
C	1.483990	5.344281	-1.534913
C	0.047498	6.393987	0.097380
C	0.930081	6.146105	-2.522299
C	-0.487005	7.199160	-0.898521
C	-0.054516	7.075018	-2.211509
H	-2.108514	-2.590921	1.968374
H	0.236583	-3.311736	0.085552
H	1.148581	-1.591583	3.315446
H	0.050943	-2.520455	4.330712
H	-0.582968	-1.254085	3.295063
H	0.670178	-4.804317	3.382974
H	1.949631	-3.962246	2.515036
H	0.831796	-5.000293	1.637751
H	-1.683471	-5.449275	1.991645
H	-0.478440	0.760105	-1.184988
H	0.183215	2.953495	-0.639902
H	2.707172	-0.335845	0.466607
H	4.055249	1.179077	1.862023
H	3.524894	3.587784	1.974221
H	2.261331	4.633835	-1.788198
H	-0.290411	6.484717	1.122449
H	1.280258	6.045578	-3.541762
H	-1.251121	7.922384	-0.643404
H	-0.478063	7.699821	-2.986880

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	1.719059
Cl2	C14	1.720107
O3	C15	1.416105
O3	C13	1.345800
O4	C13	1.203677
O5	C20	1.361937
O5	C23	1.369776
N6	C17	1.148688
C7	C10	1.508312
C7	C8	1.489383
C7	C9	1.525361
C7	C11	1.509069
C8	C12	1.479796
C8	H29	1.087556
C8	C9	1.511289
C9	H30	1.084105
C9	C13	1.470594
C10	H33	1.087455
C10	H32	1.091402
C10	H31	1.091577
C11	H36	1.090403
C11	H34	1.091953
C11	H35	1.091324
C12	H37	1.084243
C12	C14	1.325165
C15	C16	1.514054
C15	C17	1.465196
C15	H38	1.095424
C16	C18	1.387594
C16	C19	1.388893
C18	C20	1.389508
C18	H39	1.083764
C19	H40	1.082044
C19	C21	1.387110
C20	C22	1.388379
C21	C22	1.385442
C21	H41	1.082081
C22	H42	1.082775
C23	C24	1.389925
C23	C25	1.387241
C24	H43	1.083119
C24	C26	1.387324
C25	H44	1.083135
C25	C27	1.387738
C26	H45	1.082605
C26	C28	1.388849
C27	H46	1.082595
C27	C28	1.387946
C28	H47	1.082114

Solvation input


CPCM Dielectric	-0.03100438Eh
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	-2050.68434373	Eh
Nuclear Repulsion	2716.83211973	Eh
Electronic Energy	-4767.51646345	Eh
One Electron Energy	-8209.24686353	Eh
Two Electron Energy	3441.73040008	Eh
Potential Energy	-4095.15248356	Eh
Kinetic Energy	2044.46813983	Eh
Virial Ratio	2.00304050
Dispersion correction	-0.024394224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61078	-19.26814	0.34264
y	23.43284	-23.82928	-0.39644
z	17.54933	-15.65845	1.89088
μ [Debye]			4.98737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68434373	Eh
Final Single Point Energy	-2050.70873795
CPCM Dielectric	-0.03100438	Eh
Nuclear Repulsion	2716.83211973	Eh
Dispersion correction	-0.024394224	Eh

Report data

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