Cypermethrin_CONF251_octanol

Title:	Cypermethrin_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456812
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_CONF251_octanol
Cl	-0.354583	-6.610706	0.761040
Cl	-2.674505	-6.496839	2.469945
O	0.585550	-0.383758	1.009141
O	1.444511	-1.991290	-0.293601
O	0.792403	4.878462	-0.095894
N	2.169017	1.054049	3.531632
C	-1.598518	-2.591892	-0.815231
C	-1.014525	-3.590591	0.140248
C	-0.841500	-2.105273	0.405997
C	-0.990081	-2.497545	-2.192909
C	-3.084171	-2.325346	-0.811437
C	-1.844320	-4.378227	1.059349
C	0.510686	-1.528866	0.309422
C	-1.641476	-5.649859	1.381607
C	1.844935	0.285946	1.055646
C	1.879311	1.437919	0.082942
C	2.013254	0.721240	2.443684
C	1.294633	2.655222	0.404642
C	2.465291	1.249788	-1.163343
C	1.319142	3.695535	-0.514330
C	2.472009	2.293479	-2.075810
C	1.909327	3.520975	-1.760974
C	0.309294	5.784919	-1.004917
C	0.778479	7.086946	-0.928406
C	-0.665033	5.430318	-1.929281
C	0.261091	8.048016	-1.786650
C	-1.165058	6.397879	-2.788092
C	-0.706077	7.707215	-2.721326
H	-0.121377	-4.085803	-0.223220
H	-1.461277	-1.676233	1.185210
H	-1.062334	-1.479615	-2.580302
H	-1.539331	-3.148446	-2.875355
H	0.053770	-2.799659	-2.228062
H	-3.512456	-2.287359	0.189552
H	-3.612099	-3.098046	-1.373389
H	-3.293834	-1.366734	-1.289189
H	-2.692200	-3.889495	1.524371
H	2.662252	-0.406149	0.835622
H	0.831106	2.817271	1.371263
H	2.919275	0.301163	-1.418426
H	2.933774	2.157668	-3.044811
H	1.946769	4.329355	-2.479876
H	1.535630	7.347079	-0.199372
H	-1.036502	4.413911	-1.977045
H	0.623851	9.065951	-1.725136
H	-1.925036	6.125295	-3.508936
H	-1.103665	8.457930	-3.391705

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	1.721750
Cl2	C14	1.723080
O3	C13	1.344055
O3	C15	1.427136
O4	C13	1.203953
O5	C20	1.360830
O5	C23	1.371635
N6	C17	1.148327
C7	C11	1.509379
C7	C8	1.500462
C7	C10	1.509004
C7	C9	1.516994
C8	C12	1.467541
C8	H29	1.084001
C8	C9	1.518792
C9	H30	1.084146
C9	C13	1.473085
C10	H33	1.087260
C10	H32	1.091366
C10	H31	1.091547
C11	H36	1.091395
C11	H34	1.089426
C11	H35	1.091588
C12	C14	1.327420
C12	H37	1.083515
C15	C17	1.464398
C15	H38	1.093349
C15	C16	1.508104
C16	C19	1.389961
C16	C18	1.388224
C18	C20	1.388294
C18	H39	1.084192
C19	C21	1.386338
C19	H40	1.082154
C20	C22	1.390292
C21	C22	1.386535
C21	H41	1.081959
C22	H42	1.082451
C23	C24	1.386096
C23	C25	1.389066
C24	H43	1.082791
C24	C26	1.388499
C25	H44	1.083215
C25	C27	1.386995
C26	H45	1.082391
C26	C28	1.387508
C27	H46	1.082351
C27	C28	1.389058
C28	H47	1.082154

Solvation input


CPCM Dielectric	-0.02982757Eh
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	-2050.68664569	Eh
Nuclear Repulsion	2634.21325960	Eh
Electronic Energy	-4684.89990529	Eh
One Electron Energy	-8043.67876642	Eh
Two Electron Energy	3358.77886113	Eh
Potential Energy	-4095.14534353	Eh
Kinetic Energy	2044.45869785	Eh
Virial Ratio	2.00304626
Dispersion correction	-0.022434848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33455	2.14108	-1.19347
y	37.45121	-36.37425	1.07695
z	-25.78568	23.18379	-2.60189
μ [Debye]			7.77392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68664569	Eh
Final Single Point Energy	-2050.70908053
CPCM Dielectric	-0.02982757	Eh
Nuclear Repulsion	2634.2132596	Eh
Dispersion correction	-0.022434848	Eh

Report data

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