Cypermethrin_CONF207_octanol

Title:	Cypermethrin_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456803
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_CONF207_octanol
Cl	-2.382698	-6.007018	-1.223782
Cl	-1.184860	-7.614876	0.851330
O	1.157923	-0.931367	0.545798
O	-0.467878	-1.134755	-0.974632
O	0.782693	4.596107	-1.753556
N	4.233225	0.249889	0.572639
C	-1.929994	-2.505968	1.468619
C	-1.434821	-3.557447	0.518758
C	-0.483465	-2.485298	1.011930
C	-2.916908	-1.493958	0.941261
C	-2.156961	-2.851015	2.920439
C	-1.189287	-4.940455	0.947246
C	0.021821	-1.472688	0.070693
C	-1.543409	-6.029927	0.278056
C	1.742310	0.114774	-0.207322
C	1.070006	1.452677	0.020336
C	3.134575	0.177235	0.245837
C	1.207763	2.432686	-0.952896
C	0.385577	1.719850	1.198006
C	0.649986	3.685700	-0.747221
C	-0.182079	2.973123	1.379798
C	-0.057331	3.961675	0.417271
C	0.976588	5.918112	-1.444682
C	0.233397	6.856485	-2.144344
C	1.921844	6.314288	-0.506208
C	0.441838	8.207502	-1.902473
C	2.111892	7.667249	-0.267440
C	1.374972	8.618322	-0.961071
H	-1.770448	-3.432515	-0.504542
H	0.234097	-2.790807	1.765111
H	-3.931257	-1.831090	1.161713
H	-2.851818	-1.345007	-0.134330
H	-2.779249	-0.526092	1.427171
H	-1.380324	-3.491909	3.336481
H	-3.114527	-3.359642	3.046165
H	-2.184219	-1.941114	3.522542
H	-0.664563	-5.093779	1.882691
H	1.756644	-0.122840	-1.276684
H	1.747413	2.227507	-1.870489
H	0.285272	0.970454	1.971764
H	-0.730969	3.184855	2.288029
H	-0.512263	4.931522	0.575212
H	-0.498245	6.531941	-2.873575
H	2.510062	5.580028	0.030406
H	-0.137377	8.940463	-2.449032
H	2.847929	7.977425	0.462998
H	1.530069	9.672068	-0.770405

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	1.720595
Cl2	C14	1.723155
O3	C15	1.415312
O3	C13	1.345169
O4	C13	1.202792
O5	C23	1.371385
O5	C20	1.363511
N6	C17	1.148525
C7	C9	1.517049
C7	C11	1.509421
C7	C8	1.501013
C7	C10	1.508731
C8	C9	1.515850
C8	C12	1.468537
C8	H29	1.084157
C9	H30	1.084211
C9	C13	1.471944
C10	H33	1.091707
C10	H31	1.091403
C10	H32	1.087805
C11	H35	1.091532
C11	H34	1.089496
C11	H36	1.091417
C12	H37	1.083467
C12	C14	1.326713
C15	C17	1.465488
C15	H38	1.095537
C15	C16	1.514531
C16	C18	1.388011
C16	C19	1.388067
C18	C20	1.386889
C18	H39	1.084111
C19	H40	1.081830
C19	C21	1.387795
C20	C22	1.390144
C21	C22	1.385372
C21	H41	1.082125
C22	H42	1.082826
C23	C24	1.386508
C23	C25	1.389675
C24	C26	1.388235
C24	H43	1.082777
C25	C27	1.386951
C25	H44	1.083094
C26	C28	1.387714
C26	H45	1.082335
C27	H46	1.082358
C27	C28	1.388782
C28	H47	1.082030

Solvation input


CPCM Dielectric	-0.03215111Eh
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	-2050.68619919	Eh
Nuclear Repulsion	2631.69279190	Eh
Electronic Energy	-4682.37899109	Eh
One Electron Energy	-8038.61255670	Eh
Two Electron Energy	3356.23356561	Eh
Potential Energy	-4095.15337104	Eh
Kinetic Energy	2044.46717185	Eh
Virial Ratio	2.00304188
Dispersion correction	-0.023092921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.74818	2.27912	-1.46906
y	42.61359	-41.48016	1.13343
z	11.38100	-9.99427	1.38673
μ [Debye]			5.88787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68619919	Eh
Final Single Point Energy	-2050.70929211
CPCM Dielectric	-0.03215111	Eh
Nuclear Repulsion	2631.6927919	Eh
Dispersion correction	-0.023092921	Eh

Report data

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