Cypermethrin_CONF43_octanol

Title:	Cypermethrin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456865
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_CONF43_octanol
Cl	-2.363814	0.037386	1.423049
Cl	-4.277005	-0.239809	-0.717282
O	2.081001	-2.009051	0.208314
O	2.254517	-2.004663	-2.015880
O	0.557521	2.760593	1.012933
N	4.132413	-1.484944	2.744849
C	-0.424346	-3.723120	-0.099216
C	-0.808098	-2.273187	-0.054882
C	0.231817	-2.757567	-1.060887
C	0.319383	-4.297341	1.083083
C	-1.357462	-4.725315	-0.738800
C	-2.082271	-1.761042	-0.571434
C	1.609202	-2.239327	-1.026154
C	-2.794403	-0.781508	-0.026763
C	3.261376	-1.219203	0.296587
C	2.955593	0.227941	-0.010223
C	3.731179	-1.374735	1.674665
C	1.899995	0.849650	0.649482
C	3.674548	0.908935	-0.979514
C	1.575589	2.154216	0.327988
C	3.342950	2.223246	-1.283604
C	2.291297	2.851343	-0.637790
C	-0.606695	3.052626	0.359381
C	-1.445461	3.968469	0.983837
C	-0.976986	2.460182	-0.842393
C	-2.661766	4.288872	0.401101
C	-2.197709	2.795457	-1.413885
C	-3.044349	3.708755	-0.802341
H	-0.402507	-1.733581	0.792661
H	-0.118185	-2.843663	-2.083418
H	1.046513	-5.046068	0.760387
H	-0.391485	-4.795783	1.745502
H	0.842159	-3.550585	1.676365
H	-1.838047	-4.350404	-1.641765
H	-2.141847	-5.018171	-0.038492
H	-0.806870	-5.626447	-1.015004
H	-2.474208	-2.198677	-1.481944
H	4.048932	-1.595732	-0.363841
H	1.327455	0.330220	1.409342
H	4.486997	0.418123	-1.500051
H	3.903679	2.759157	-2.037667
H	2.029267	3.874330	-0.878211
H	-1.145736	4.421578	1.921387
H	-0.340405	1.734175	-1.332035
H	-3.311199	5.002963	0.891651
H	-2.485727	2.329543	-2.347842
H	-3.993291	3.964190	-1.255958

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	1.719869
Cl2	C14	1.722894
O3	C15	1.423003
O3	C13	1.341467
O4	C13	1.204598
O5	C20	1.368687
O5	C23	1.366679
N6	C17	1.148228
C7	C8	1.500512
C7	C11	1.511346
C7	C9	1.512499
C7	C10	1.510197
C8	H29	1.083516
C8	C12	1.467186
C8	C9	1.525809
C9	C13	1.472063
C9	H30	1.084197
C10	H31	1.092448
C10	H33	1.087623
C10	H32	1.092052
C11	H34	1.089434
C11	H36	1.091549
C11	H35	1.091538
C12	H37	1.083590
C12	C14	1.327888
C15	C16	1.510583
C15	C17	1.464242
C15	H38	1.094616
C16	C18	1.391409
C16	C19	1.385703
C18	C20	1.382205
C18	H39	1.083973
C19	H40	1.082556
C19	C21	1.389187
C20	C22	1.389587
C21	C22	1.384758
C21	H41	1.081771
C22	H42	1.083035
C23	C24	1.390051
C23	C25	1.390096
C24	H43	1.083579
C24	C26	1.386231
C25	H44	1.082622
C25	C27	1.388948
C26	H45	1.082741
C26	C28	1.389668
C27	H46	1.082731
C27	C28	1.387407
C28	H47	1.082361

Solvation input


CPCM Dielectric	-0.03253438Eh
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	-2050.68265284	Eh
Nuclear Repulsion	2948.24203104	Eh
Electronic Energy	-4998.92468388	Eh
One Electron Energy	-8671.96066353	Eh
Two Electron Energy	3673.03597965	Eh
Potential Energy	-4095.14154042	Eh
Kinetic Energy	2044.45888758	Eh
Virial Ratio	2.00304421
Dispersion correction	-0.029359023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.19441	-8.86135	-0.66695
y	-10.65255	9.99381	-0.65873
z	-7.25339	5.60783	-1.64556
μ [Debye]			4.81374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68265284	Eh
Final Single Point Energy	-2050.71201187
CPCM Dielectric	-0.03253438	Eh
Nuclear Repulsion	2948.24203104	Eh
Dispersion correction	-0.029359023	Eh

Report data

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