Cypermethrin_CONF245_octanol

Title:	Cypermethrin_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456811
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_CONF245_octanol
Cl	-0.969304	-6.448008	1.083754
Cl	-3.202799	-5.792530	2.786610
O	0.900186	-0.439621	0.926939
O	1.529102	-2.136888	-0.392953
O	0.562918	4.541960	-0.171047
N	2.818315	0.743145	3.355616
C	-1.557110	-2.437005	-0.840296
C	-1.121035	-3.418812	0.206393
C	-0.744635	-1.952911	0.345054
C	-0.935824	-2.548097	-2.210891
C	-2.992947	-1.971534	-0.885255
C	-2.056767	-3.980241	1.187984
C	0.670260	-1.563283	0.224053
C	-2.063901	-5.234150	1.621608
C	2.205717	0.122959	0.892361
C	2.236575	1.348635	0.013490
C	2.537863	0.459940	2.278496
C	1.366425	2.400341	0.271566
C	3.125609	1.415472	-1.048985
C	1.403288	3.533006	-0.527550
C	3.154278	2.556762	-1.838547
C	2.306274	3.622077	-1.583181
C	0.115874	5.456337	-1.087625
C	0.125898	6.789387	-0.704862
C	-0.395923	5.074192	-2.321521
C	-0.382732	7.750225	-1.567516
C	-0.888280	6.047342	-3.179272
C	-0.885118	7.385528	-2.808575
H	-0.306901	-4.068171	-0.095434
H	-1.304342	-1.385067	1.079375
H	0.049559	-3.007452	-2.204351
H	-0.849926	-1.565972	-2.679412
H	-1.576303	-3.161142	-2.847738
H	-3.416404	-1.780047	0.100006
H	-3.619374	-2.715859	-1.380548
H	-3.067954	-1.044148	-1.455516
H	-2.803894	-3.318769	1.610155
H	2.944789	-0.605348	0.546984
H	0.666519	2.356964	1.098621
H	3.794511	0.590003	-1.256043
H	3.852953	2.623641	-2.661992
H	2.360184	4.510094	-2.199426
H	0.522374	7.069786	0.262980
H	-0.417622	4.031835	-2.614371
H	-0.379045	8.789664	-1.265934
H	-1.284806	5.751803	-4.142033
H	-1.275494	8.137852	-3.481131

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	1.720721
Cl2	C14	1.722239
O3	C13	1.345188
O3	C15	1.422007
O4	C13	1.203050
O5	C20	1.360626
O5	C23	1.369689
N6	C17	1.148497
C7	C9	1.516416
C7	C8	1.499888
C7	C10	1.508930
C7	C11	1.510070
C8	C9	1.519793
C8	C12	1.467759
C8	H29	1.084242
C9	H30	1.083949
C9	C13	1.472542
C10	H33	1.091610
C10	H32	1.091540
C10	H31	1.087212
C11	H35	1.091671
C11	H36	1.091269
C11	H34	1.089368
C12	C14	1.326789
C12	H37	1.083500
C15	C17	1.464666
C15	H38	1.093592
C15	C16	1.508525
C16	C19	1.386976
C16	C18	1.389190
C18	H39	1.084329
C18	C20	1.386678
C19	C21	1.388082
C19	H40	1.082452
C20	C22	1.392004
C21	H41	1.081980
C21	C22	1.385359
C22	H42	1.082238
C23	C24	1.386950
C23	C25	1.389414
C24	H43	1.082837
C24	C26	1.387835
C25	H44	1.082931
C25	C27	1.387506
C26	H45	1.082312
C26	C28	1.387668
C27	C28	1.388585
C27	H46	1.082352
C28	H47	1.081996

Solvation input


CPCM Dielectric	-0.03075727Eh
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	-2050.68635283	Eh
Nuclear Repulsion	2640.78696024	Eh
Electronic Energy	-4691.47331307	Eh
One Electron Energy	-8056.74055842	Eh
Two Electron Energy	3365.26724535	Eh
Potential Energy	-4095.15830030	Eh
Kinetic Energy	2044.47194746	Eh
Virial Ratio	2.00303961
Dispersion correction	-0.022193604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07155	-1.13279	-1.06124
y	36.36516	-35.06969	1.29548
z	-27.42066	24.79820	-2.62247
μ [Debye]			7.90896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68635283	Eh
Final Single Point Energy	-2050.70854644
CPCM Dielectric	-0.03075727	Eh
Nuclear Repulsion	2640.78696024	Eh
Dispersion correction	-0.022193604	Eh

Report data

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