Cypermethrin_CONF72_octanol

Title:	Cypermethrin_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456890
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_CONF72_octanol
Cl	-4.498354	-3.277748	0.259509
Cl	-3.688266	-6.029901	-0.051269
O	1.706788	-1.219637	-0.643046
O	-0.276215	-0.207629	-0.459034
O	1.877718	4.611057	0.430895
N	4.559459	-0.711221	-2.206748
C	-0.487326	-2.419992	1.819240
C	-1.423968	-2.715702	0.680186
C	0.031771	-2.430755	0.393089
C	-0.668745	-1.116326	2.556329
C	-0.007866	-3.540755	2.708667
C	-1.926521	-4.074453	0.433969
C	0.416841	-1.173342	-0.272186
C	-3.197316	-4.403927	0.241205
C	2.257918	-0.023700	-1.178824
C	2.456941	1.034743	-0.117118
C	3.545460	-0.425052	-1.750282
C	2.043198	2.334390	-0.370468
C	3.046520	0.696360	1.094585
C	2.215650	3.305239	0.609257
C	3.212002	1.676847	2.060590
C	2.795658	2.977731	1.828273
C	0.891951	4.972164	-0.450601
C	1.181078	5.990595	-1.345882
C	-0.372244	4.397340	-0.407366
C	0.188943	6.445751	-2.203282
C	-1.350428	4.853653	-1.278722
C	-1.076785	5.877710	-2.176556
H	-2.107036	-1.909116	0.438006
H	0.656646	-3.281186	0.143223
H	0.288389	-0.741404	2.924892
H	-1.314445	-1.275494	3.421852
H	-1.126568	-0.336494	1.951026
H	-0.757710	-3.773668	3.467066
H	0.905861	-3.244253	3.226841
H	0.211335	-4.457853	2.162912
H	-1.205371	-4.882914	0.403240
H	1.642009	0.365175	-1.996550
H	1.592182	2.577887	-1.324744
H	3.374017	-0.317084	1.289723
H	3.666486	1.426255	3.009995
H	2.921686	3.740501	2.586384
H	2.171278	6.428490	-1.363948
H	-0.597139	3.606540	0.297844
H	0.411909	7.245119	-2.898145
H	-2.336362	4.408026	-1.247317
H	-1.847384	6.232563	-2.848302

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	1.720847
Cl2	C14	1.723475
O3	C13	1.342998
O3	C15	1.421643
O4	C13	1.203262
O5	C20	1.360578
O5	C23	1.370828
N6	C17	1.148237
C7	C11	1.508997
C7	C8	1.504057
C7	C9	1.517723
C7	C10	1.508562
C8	H29	1.084350
C8	C12	1.469485
C8	C9	1.510892
C9	C13	1.473756
C9	H30	1.084497
C10	H31	1.092021
C10	H33	1.088178
C10	H32	1.091510
C11	H36	1.089480
C11	H34	1.091643
C11	H35	1.091474
C12	C14	1.326888
C12	H37	1.083795
C15	C17	1.464723
C15	H38	1.095100
C15	C16	1.512326
C16	C19	1.389363
C16	C18	1.387246
C18	C20	1.390017
C18	H39	1.083212
C19	H40	1.082775
C19	C21	1.386328
C20	C22	1.389126
C21	H41	1.081999
C21	C22	1.385501
C22	H42	1.082790
C23	C24	1.386479
C23	C25	1.389417
C24	H43	1.082855
C24	C26	1.388032
C25	H44	1.083173
C25	C27	1.387201
C26	C28	1.387607
C26	H45	1.082376
C27	C28	1.389129
C27	H46	1.082421
C28	H47	1.082121

Solvation input


CPCM Dielectric	-0.03156902Eh
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	-2050.68645472	Eh
Nuclear Repulsion	2714.04736897	Eh
Electronic Energy	-4764.73382368	Eh
One Electron Energy	-8203.34287349	Eh
Two Electron Energy	3438.60904981	Eh
Potential Energy	-4095.15026065	Eh
Kinetic Energy	2044.46380593	Eh
Virial Ratio	2.00304366
Dispersion correction	-0.024099210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25885	-17.72634	-0.46749
y	23.98161	-23.85770	0.12391
z	11.98773	-10.74155	1.24618
μ [Debye]			3.39772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68645472	Eh
Final Single Point Energy	-2050.71055393
CPCM Dielectric	-0.03156902	Eh
Nuclear Repulsion	2714.04736897	Eh
Dispersion correction	-0.024099210	Eh

Report data

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