Cypermethrin_CONF55_octanol

Title:	Cypermethrin_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456876
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_CONF55_octanol
Cl	-4.475523	-2.767871	-0.229761
Cl	-4.004302	-5.588515	0.155398
O	1.836562	-1.366310	-0.438052
O	-0.067633	-0.203846	-0.570252
O	2.006657	4.458830	0.039922
N	4.822133	-1.258390	-1.848548
C	-0.660985	-2.043080	1.946949
C	-1.510670	-2.421802	0.766384
C	-0.013008	-2.296392	0.597663
C	-0.790658	-0.638709	2.483441
C	-0.371220	-3.061779	3.022396
C	-2.123668	-3.750689	0.653346
C	0.529657	-1.178306	-0.192911
C	-3.363116	-3.992153	0.246338
C	2.518699	-0.294842	-1.080486
C	2.721651	0.875160	-0.147096
C	3.804583	-0.854240	-1.501909
C	2.261603	2.127314	-0.522354
C	3.336972	0.681849	1.084577
C	2.407850	3.195539	0.354293
C	3.489842	1.760523	1.940351
C	3.021960	3.016780	1.585490
C	0.869145	4.670615	-0.692193
C	-0.294850	3.939523	-0.486144
C	0.904409	5.701756	-1.620142
C	-1.425405	4.247869	-1.229162
C	-0.237785	6.005785	-2.346730
C	-1.404497	5.277984	-2.159937
H	-2.084026	-1.603649	0.345782
H	0.554786	-3.217778	0.529321
H	-1.105195	0.084795	1.734398
H	0.155040	-0.296976	2.908885
H	-1.534751	-0.622482	3.281551
H	-1.211161	-3.133459	3.715972
H	0.507135	-2.762534	3.596913
H	-0.176192	-4.058654	2.629122
H	-1.523309	-4.611514	0.922643
H	1.990119	0.024408	-1.984553
H	1.788352	2.260495	-1.487534
H	3.696739	-0.296832	1.377389
H	3.970407	1.623563	2.899963
H	3.133459	3.857143	2.259006
H	-0.329954	3.138329	0.241913
H	1.818232	6.264046	-1.766600
H	-2.331483	3.677343	-1.071308
H	-0.208825	6.812777	-3.067551
H	-2.291775	5.513386	-2.732658

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	1.721333
Cl2	C14	1.722719
O3	C13	1.342922
O3	C15	1.423403
O4	C13	1.203625
O5	C20	1.362237
O5	C23	1.369226
N6	C17	1.148435
C7	C9	1.518095
C7	C10	1.508939
C7	C8	1.503040
C7	C11	1.509403
C8	C9	1.512345
C8	H29	1.083982
C8	C12	1.467816
C9	C13	1.472959
C9	H30	1.084441
C10	H31	1.087868
C10	H33	1.091292
C10	H32	1.091846
C11	H36	1.089248
C11	H34	1.091644
C11	H35	1.091387
C12	C14	1.326722
C12	H37	1.083500
C15	C16	1.510401
C15	C17	1.464248
C15	H38	1.094831
C16	C18	1.385768
C16	C19	1.390326
C18	H39	1.083179
C18	C20	1.389605
C19	H40	1.083046
C19	C21	1.385372
C20	C22	1.387419
C21	H41	1.081922
C21	C22	1.386731
C22	H42	1.082712
C23	C25	1.387654
C23	C24	1.389905
C24	H43	1.083149
C24	C26	1.387555
C25	H44	1.082909
C25	C27	1.387433
C26	H45	1.082310
C26	C28	1.388494
C27	C28	1.387733
C27	H46	1.082431
C28	H47	1.081982

Solvation input


CPCM Dielectric	-0.03113512Eh
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	-2050.68648938	Eh
Nuclear Repulsion	2738.79291763	Eh
Electronic Energy	-4789.47940701	Eh
One Electron Energy	-8252.80553683	Eh
Two Electron Energy	3463.32612983	Eh
Potential Energy	-4095.16479588	Eh
Kinetic Energy	2044.47830650	Eh
Virial Ratio	2.00303656
Dispersion correction	-0.024402818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11642	-16.69627	-0.57986
y	23.23367	-23.03847	0.19520
z	13.41674	-11.95403	1.46271
μ [Debye]			4.03007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68648938	Eh
Final Single Point Energy	-2050.7108922
CPCM Dielectric	-0.03113512	Eh
Nuclear Repulsion	2738.79291763	Eh
Dispersion correction	-0.024402818	Eh

Report data

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