Cypermethrin_CONF160_octanol

Title:	Cypermethrin_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456780
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_CONF160_octanol
Cl	-3.071702	-5.310989	-1.249936
Cl	-2.015600	-7.389997	0.447745
O	1.569760	-1.177991	0.436473
O	-0.256308	-1.025523	-0.840024
O	0.677200	4.308941	-1.591753
N	4.696840	-0.144058	0.294982
C	-1.504725	-2.376516	1.735980
C	-1.424970	-3.357575	0.601248
C	-0.193794	-2.568498	0.996083
C	-2.327253	-1.128771	1.527117
C	-1.538008	-2.871302	3.161408
C	-1.424686	-4.808039	0.828373
C	0.321019	-1.530718	0.086665
C	-2.084260	-5.702702	0.104195
C	2.150638	-0.105317	-0.288793
C	1.563151	1.236605	0.089440
C	3.575489	-0.143470	0.048118
C	1.381686	2.191876	-0.897785
C	1.244445	1.517877	1.412656
C	0.870306	3.438994	-0.562093
C	0.720247	2.761073	1.729164
C	0.524796	3.726674	0.752428
C	0.758354	5.661712	-1.389987
C	1.793451	6.238212	-0.663407
C	-0.204759	6.450835	-2.001817
C	1.846429	7.619187	-0.542449
C	-0.130929	7.831708	-1.883730
C	0.888562	8.421265	-1.149243
H	-1.901662	-3.023942	-0.313294
H	0.569538	-3.101130	1.552685
H	-1.910247	-0.289067	2.086374
H	-3.340416	-1.296601	1.895150
H	-2.408446	-0.832108	0.484338
H	-0.866090	-3.708933	3.343517
H	-2.547678	-3.186393	3.430894
H	-1.249167	-2.069407	3.842962
H	-0.833669	-5.190724	1.652180
H	2.066229	-0.265642	-1.368762
H	1.630890	1.972808	-1.929702
H	1.395919	0.782284	2.192121
H	0.456161	2.986281	2.753957
H	0.103677	4.686527	1.022424
H	2.554433	5.624329	-0.197138
H	-1.001344	5.986958	-2.570588
H	2.650060	8.069218	0.026299
H	-0.880775	8.446760	-2.364899
H	0.939519	9.497876	-1.053058

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	1.721090
Cl2	C14	1.723283
O3	C13	1.343926
O3	C15	1.419176
O4	C13	1.203030
O5	C20	1.361726
O5	C23	1.370140
N6	C17	1.148203
C7	C10	1.508988
C7	C11	1.509227
C7	C9	1.517513
C7	C8	1.502150
C8	C12	1.468139
C8	H29	1.083943
C8	C9	1.514705
C9	C13	1.472773
C9	H30	1.084518
C10	H33	1.087193
C10	H31	1.091680
C10	H32	1.090924
C11	H34	1.089157
C11	H35	1.091485
C11	H36	1.091321
C12	H37	1.083701
C12	C14	1.326610
C15	C16	1.512930
C15	H38	1.095063
C15	C17	1.464638
C16	C19	1.389816
C16	C18	1.385671
C18	H39	1.083949
C18	C20	1.389065
C19	C21	1.385820
C19	H40	1.082408
C20	C22	1.389281
C21	C22	1.387299
C21	H41	1.081971
C22	H42	1.082385
C23	C24	1.389855
C23	C25	1.387313
C24	C26	1.387274
C24	H43	1.083214
C25	C27	1.387878
C25	H44	1.083157
C26	H45	1.082509
C26	C28	1.388898
C27	H46	1.082627
C27	C28	1.387952
C28	H47	1.082100

Solvation input


CPCM Dielectric	-0.03197998Eh
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	-2050.68649078	Eh
Nuclear Repulsion	2647.20246459	Eh
Electronic Energy	-4697.88895537	Eh
One Electron Energy	-8069.74311555	Eh
Two Electron Energy	3371.85416018	Eh
Potential Energy	-4095.15340055	Eh
Kinetic Energy	2044.46690977	Eh
Virial Ratio	2.00304215
Dispersion correction	-0.023303674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.79736	-3.90620	-1.10885
y	40.72285	-39.58690	1.13596
z	14.53899	-13.01567	1.52332
μ [Debye]			5.59221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68649078	Eh
Final Single Point Energy	-2050.70979445
CPCM Dielectric	-0.03197998	Eh
Nuclear Repulsion	2647.20246459	Eh
Dispersion correction	-0.023303674	Eh

Report data

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