Cypermethrin_CONF22_octanol

Title:	Cypermethrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456805
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_CONF22_octanol
Cl	-2.833037	0.215308	0.131165
Cl	-4.545590	-0.941650	-1.876668
O	1.672883	-1.622712	0.242846
O	2.335425	-2.312393	-1.773591
O	0.813659	3.395973	-0.422030
N	3.233497	-0.907669	3.051429
C	-0.534468	-3.698046	0.052940
C	-1.055070	-2.339903	-0.308722
C	0.164125	-2.899554	-1.031944
C	0.075163	-3.879928	1.422913
C	-1.262361	-4.934216	-0.422009
C	-2.293346	-2.141619	-1.070075
C	1.490465	-2.268556	-0.917152
C	-3.106296	-1.100100	-0.942308
C	2.913961	-0.977867	0.457988
C	2.944003	0.432790	-0.085025
C	3.080130	-0.948003	1.913860
C	1.805542	1.227524	-0.009314
C	4.131813	0.934044	-0.594878
C	1.877682	2.547992	-0.431294
C	4.182406	2.251972	-1.026894
C	3.065022	3.063336	-0.940551
C	-0.212875	3.261410	0.474547
C	-1.493258	3.496898	-0.004681
C	0.000354	2.976829	1.818359
C	-2.570182	3.445810	0.868329
C	-1.088246	2.911789	2.675918
C	-2.375333	3.144403	2.208780
H	-0.834668	-1.570541	0.421092
H	-0.010933	-3.264472	-2.037651
H	0.902476	-4.591382	1.392197
H	-0.680380	-4.286841	2.097568
H	0.435920	-2.956926	1.869029
H	-2.127344	-5.135219	0.212722
H	-0.601917	-5.801143	-0.364792
H	-1.610952	-4.862488	-1.451707
H	-2.570426	-2.892854	-1.799733
H	3.744596	-1.559137	0.044527
H	0.878230	0.822941	0.377013
H	5.010470	0.304362	-0.653839
H	5.102987	2.653517	-1.429172
H	3.104052	4.094128	-1.269603
H	-1.643758	3.719847	-1.053607
H	0.999171	2.808370	2.201258
H	-3.567739	3.630166	0.490940
H	-0.923210	2.683889	3.721109
H	-3.218298	3.093635	2.885327

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	1.719684
Cl2	C14	1.723282
O3	C15	1.415057
O3	C13	1.340144
O4	C13	1.203897
O5	C20	1.360626
O5	C23	1.369573
N6	C17	1.148569
C7	C8	1.498792
C7	C11	1.511132
C7	C9	1.517430
C7	C10	1.510482
C8	H29	1.083108
C8	C12	1.467073
C8	C9	1.524039
C9	C13	1.473266
C9	H30	1.084093
C10	H31	1.091585
C10	H33	1.086783
C10	H32	1.091596
C11	H35	1.091340
C11	H36	1.089467
C11	H34	1.091550
C12	C14	1.327394
C12	H37	1.083295
C15	C17	1.465629
C15	H38	1.094888
C15	C16	1.511859
C16	C18	1.390478
C16	C19	1.386398
C18	C20	1.388131
C18	H39	1.082979
C19	H40	1.082596
C19	C21	1.387851
C20	C22	1.390934
C21	H41	1.081913
C21	C22	1.383587
C22	H42	1.082742
C23	C25	1.390066
C23	C24	1.387262
C24	H43	1.082868
C24	C26	1.387271
C25	H44	1.082878
C25	C27	1.387331
C26	H45	1.082372
C26	C28	1.387668
C27	C28	1.388856
C27	H46	1.082405
C28	H47	1.082074

Solvation input


CPCM Dielectric	-0.03133879Eh
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	-2050.68322506	Eh
Nuclear Repulsion	2896.95369821	Eh
Electronic Energy	-4947.63692326	Eh
One Electron Energy	-8569.25812705	Eh
Two Electron Energy	3621.62120379	Eh
Potential Energy	-4095.16015123	Eh
Kinetic Energy	2044.47692618	Eh
Virial Ratio	2.00303564
Dispersion correction	-0.026944298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95483	-13.34530	-0.39047
y	-11.11250	10.21791	-0.89459
z	7.46377	-7.95491	-0.49114
μ [Debye]			2.77740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68322506	Eh
Final Single Point Energy	-2050.71016935
CPCM Dielectric	-0.03133879	Eh
Nuclear Repulsion	2896.95369821	Eh
Dispersion correction	-0.026944298	Eh

Report data

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