Cypermethrin_CONF49_octanol

Title:	Cypermethrin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456870
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_CONF49_octanol
Cl	-1.517774	-5.669709	-0.369714
Cl	-3.787882	-5.332817	1.377124
O	1.067161	-0.116863	1.405328
O	1.571164	-1.604605	-0.182951
O	1.705119	4.190619	-1.423323
N	2.737604	1.588023	3.689208
C	-1.492863	-1.207352	-0.828582
C	-1.256143	-2.533506	-0.164770
C	-0.710967	-1.270249	0.470908
C	-0.787163	-0.939949	-2.135303
C	-2.852418	-0.557177	-0.750133
C	-2.323650	-3.257690	0.535311
C	0.745640	-1.054534	0.498666
C	-2.506844	-4.571762	0.512923
C	2.435193	0.272469	1.453124
C	2.814424	1.142100	0.278414
C	2.583085	1.008898	2.709751
C	2.053043	2.272357	0.001580
C	3.897179	0.800464	-0.515451
C	2.379014	3.054017	-1.096723
C	4.224180	1.605652	-1.598296
C	3.466457	2.723855	-1.899312
C	0.392738	4.350853	-1.058102
C	0.043999	5.532405	-0.422359
C	-0.569653	3.397936	-1.369006
C	-1.286445	5.766067	-0.101472
C	-1.892993	3.639032	-1.030964
C	-2.257541	4.820936	-0.398761
H	-0.510473	-3.151326	-0.652106
H	-1.240282	-0.895430	1.339808
H	0.129150	-1.512416	-2.258313
H	-0.541446	0.119483	-2.234698
H	-1.447114	-1.201993	-2.964205
H	-3.319522	-0.651121	0.229547
H	-3.527839	-0.994960	-1.487595
H	-2.771244	0.509489	-0.968094
H	-3.019733	-2.681413	1.133195
H	3.093897	-0.600226	1.506999
H	1.219467	2.537701	0.641413
H	4.479358	-0.084895	-0.294070
H	5.067514	1.349756	-2.225880
H	3.713417	3.344989	-2.751118
H	0.805650	6.265477	-0.187972
H	-0.295894	2.478778	-1.873188
H	-1.559705	6.690367	0.391058
H	-2.644586	2.898025	-1.271703
H	-3.292787	5.003791	-0.142329

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	1.721277
Cl2	C14	1.722529
O3	C15	1.423157
O3	C13	1.343368
O4	C13	1.203607
O5	C20	1.361127
O5	C23	1.371643
N6	C17	1.148302
C7	C8	1.501788
C7	C10	1.508985
C7	C9	1.517891
C7	C11	1.509063
C8	H29	1.084076
C8	C9	1.515626
C8	C12	1.467694
C9	H30	1.084274
C9	C13	1.472755
C10	H33	1.091458
C10	H32	1.092086
C10	H31	1.087419
C11	H34	1.089396
C11	H36	1.091729
C11	H35	1.091649
C12	C14	1.326969
C12	H37	1.083555
C15	C16	1.509973
C15	C17	1.464005
C15	H38	1.094710
C16	C19	1.385386
C16	C18	1.390618
C18	C20	1.386910
C18	H39	1.083809
C19	H40	1.082498
C19	C21	1.388456
C20	C22	1.391290
C21	C22	1.383883
C21	H41	1.081923
C22	H42	1.082760
C23	C24	1.386309
C23	C25	1.389571
C24	H43	1.082795
C24	C26	1.388398
C25	C27	1.386949
C25	H44	1.083510
C26	C28	1.387329
C26	H45	1.082399
C27	H46	1.082561
C27	C28	1.389055
C28	H47	1.082094

Solvation input


CPCM Dielectric	-0.03256226Eh
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	-2050.68633628	Eh
Nuclear Repulsion	2776.01742996	Eh
Electronic Energy	-4826.70376624	Eh
One Electron Energy	-8326.92816651	Eh
Two Electron Energy	3500.22440027	Eh
Potential Energy	-4095.16092299	Eh
Kinetic Energy	2044.47458672	Eh
Virial Ratio	2.00303831
Dispersion correction	-0.025552168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91459	-2.98604	-1.07145
y	33.34751	-32.83805	0.50946
z	-14.06043	12.71054	-1.34989
μ [Debye]			4.56800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68633628	Eh
Final Single Point Energy	-2050.71188844
CPCM Dielectric	-0.03256226	Eh
Nuclear Repulsion	2776.01742996	Eh
Dispersion correction	-0.025552168	Eh

Report data

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