Cypermethrin_CONF166_octanol

Title:	Cypermethrin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456784
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_CONF166_octanol
Cl	-0.784031	-3.694918	2.256235
Cl	-3.550764	-4.503860	2.415641
O	1.073962	-0.465012	0.875084
O	1.387155	-1.713148	-0.954944
O	1.441576	4.247472	-0.935804
N	2.991568	0.196928	3.476486
C	-1.717746	-1.373684	-1.305702
C	-1.477206	-2.644406	-0.567436
C	-0.821174	-1.372447	-0.074910
C	-1.140918	-1.221977	-2.690796
C	-3.032376	-0.655115	-1.123171
C	-2.526956	-3.279150	0.260780
C	0.640246	-1.232003	-0.143891
C	-2.315359	-3.760382	1.477370
C	2.458228	-0.182263	0.945705
C	2.840401	1.052729	0.157309
C	2.738406	0.028722	2.368887
C	1.912772	2.063812	-0.049165
C	4.145363	1.183971	-0.300811
C	2.302015	3.206898	-0.736170
C	4.522577	2.341800	-0.964115
C	3.604277	3.355035	-1.192156
C	0.150923	3.987754	-1.316784
C	-0.859472	4.703403	-0.691256
C	-0.140605	3.083639	-2.331515
C	-2.175424	4.516289	-1.091584
C	-1.461089	2.901770	-2.716136
C	-2.482951	3.613046	-2.099663
H	-0.803582	-3.343893	-1.057629
H	-1.266697	-0.921397	0.804069
H	-0.867112	-0.184482	-2.891094
H	-1.893534	-1.510496	-3.427033
H	-0.265126	-1.843077	-2.862919
H	-3.788592	-1.055952	-1.800814
H	-2.917360	0.407097	-1.347873
H	-3.418317	-0.734587	-0.106353
H	-3.523136	-3.376325	-0.156465
H	3.061263	-1.035814	0.617258
H	0.900072	1.973809	0.324918
H	4.863147	0.389682	-0.137860
H	5.538100	2.451523	-1.321764
H	3.892613	4.255177	-1.720377
H	-0.616402	5.404329	0.097749
H	0.650117	2.533232	-2.826866
H	-2.963394	5.077207	-0.605285
H	-1.689218	2.203703	-3.511541
H	-3.509961	3.467998	-2.408140

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	1.719268
Cl2	C14	1.720273
O3	C15	1.414612
O3	C13	1.347106
O4	C13	1.202988
O5	C20	1.364919
O5	C23	1.370542
N6	C17	1.148547
C7	C8	1.489171
C7	C10	1.508055
C7	C9	1.522725
C7	C11	1.509275
C8	C12	1.480141
C8	C9	1.513552
C8	H29	1.087815
C9	H30	1.083762
C9	C13	1.469773
C10	H32	1.091659
C10	H31	1.091552
C10	H33	1.087384
C11	H35	1.091794
C11	H36	1.090498
C11	H34	1.091665
C12	C14	1.325311
C12	H37	1.084394
C15	C16	1.514209
C15	C17	1.465763
C15	H38	1.095481
C16	C19	1.389253
C16	C18	1.387594
C18	H39	1.083328
C18	C20	1.389292
C19	H40	1.082895
C19	C21	1.386662
C20	C22	1.387715
C21	C22	1.386334
C21	H41	1.082238
C22	H42	1.082779
C23	C25	1.389997
C23	C24	1.387205
C24	C26	1.388166
C24	H43	1.083009
C25	H44	1.083311
C25	C27	1.387331
C26	H45	1.082595
C26	C28	1.388036
C27	H46	1.082594
C27	C28	1.389300
C28	H47	1.082103

Solvation input


CPCM Dielectric	-0.03058899Eh
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	-2050.68336821	Eh
Nuclear Repulsion	2833.67582720	Eh
Electronic Energy	-4884.35919542	Eh
One Electron Energy	-8442.57384956	Eh
Two Electron Energy	3558.21465415	Eh
Potential Energy	-4095.14889261	Eh
Kinetic Energy	2044.46552440	Eh
Virial Ratio	2.00304131
Dispersion correction	-0.026676690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33790	0.98806	-1.34984
y	24.19097	-23.96372	0.22724
z	-29.21539	26.85536	-2.36003
μ [Debye]			6.93472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68336821	Eh
Final Single Point Energy	-2050.7100449
CPCM Dielectric	-0.03058899	Eh
Nuclear Repulsion	2833.6758272	Eh
Dispersion correction	-0.026676690	Eh

Report data

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