Cypermethrin_CONF45_octanol

Title:	Cypermethrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456867
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_CONF45_octanol
Cl	-2.460923	0.166322	-2.357672
Cl	-4.046560	-2.040432	-3.317456
O	1.601721	-1.328147	-0.076903
O	2.243632	-3.448018	0.176120
O	1.131618	3.640952	0.909818
N	3.596011	-1.346493	2.658108
C	-1.081129	-2.602791	0.918300
C	-1.144159	-1.983072	-0.451767
C	-0.061868	-2.993816	-0.134457
C	-0.690167	-1.708815	2.070592
C	-2.069383	-3.671853	1.316608
C	-2.191326	-2.350719	-1.412040
C	1.365465	-2.643270	-0.000977
C	-2.806286	-1.517972	-2.242285
C	2.923600	-0.871747	0.172318
C	2.937070	0.613413	-0.086037
C	3.293494	-1.160041	1.565234
C	2.029059	1.425459	0.584661
C	3.825539	1.148927	-1.004878
C	1.993155	2.781598	0.299291
C	3.800740	2.515574	-1.254156
C	2.883689	3.332406	-0.617186
C	-0.068377	3.182980	1.392365
C	-0.932594	2.437397	0.599539
C	-0.417671	3.536615	2.686181
C	-2.150296	2.030881	1.124225
C	-1.647109	3.136866	3.193041
C	-2.512634	2.377202	2.419717
H	-0.821879	-0.949458	-0.490113
H	-0.193920	-3.991751	-0.538064
H	-0.071163	-0.863430	1.776180
H	-0.151562	-2.273782	2.834058
H	-1.588816	-1.300496	2.536856
H	-3.017417	-3.223305	1.619425
H	-1.684994	-4.237046	2.167450
H	-2.275712	-4.388180	0.522259
H	-2.500467	-3.388432	-1.452674
H	3.645573	-1.375500	-0.477429
H	1.355313	0.999273	1.318526
H	4.527226	0.509848	-1.525278
H	4.491250	2.945732	-1.967384
H	2.852744	4.394348	-0.825998
H	-0.661805	2.174479	-0.415673
H	0.264316	4.122998	3.289180
H	-2.823456	1.445801	0.510959
H	-1.922051	3.416420	4.201876
H	-3.466491	2.060758	2.820609

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	1.723205
Cl2	C14	1.722567
O3	C15	1.420484
O3	C13	1.338331
O4	C13	1.204226
O5	C20	1.361425
O5	C23	1.372071
N6	C17	1.149197
C7	C10	1.509908
C7	C11	1.509367
C7	C8	1.505028
C7	C9	1.516605
C8	C12	1.467599
C8	H29	1.083371
C8	C9	1.514478
C9	H30	1.084532
C9	C13	1.475798
C10	H33	1.091649
C10	H31	1.088357
C10	H32	1.091862
C11	H36	1.089351
C11	H35	1.091389
C11	H34	1.091633
C12	H37	1.083544
C12	C14	1.327008
C15	C16	1.507524
C15	C17	1.469745
C15	H38	1.094159
C16	C19	1.385793
C16	C18	1.390589
C18	C20	1.386304
C18	H39	1.083571
C19	C21	1.389417
C19	H40	1.082406
C20	C22	1.391535
C21	H41	1.081912
C21	C22	1.383448
C22	H42	1.082719
C23	C25	1.386010
C23	C24	1.389726
C24	C26	1.386849
C24	H43	1.083101
C25	C27	1.388605
C25	H44	1.082848
C26	C28	1.389074
C26	H45	1.082385
C27	H46	1.082355
C27	C28	1.387174
C28	H47	1.081986

Solvation input


CPCM Dielectric	-0.03356152Eh
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	-2050.68463535	Eh
Nuclear Repulsion	2887.10678087	Eh
Electronic Energy	-4937.79141623	Eh
One Electron Energy	-8548.91924289	Eh
Two Electron Energy	3611.12782666	Eh
Potential Energy	-4095.14734164	Eh
Kinetic Energy	2044.46270628	Eh
Virial Ratio	2.00304331
Dispersion correction	-0.028011968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66806	-6.76858	-1.10052
y	-0.34298	0.70424	0.36126
z	22.49564	-23.36705	-0.87140
μ [Debye]			3.68429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68463535	Eh
Final Single Point Energy	-2050.71264732
CPCM Dielectric	-0.03356152	Eh
Nuclear Repulsion	2887.10678087	Eh
Dispersion correction	-0.028011968	Eh

Report data

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