Cyfluthrin_CONF149_octanol

Title:	Cyfluthrin_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455054
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF149_octanol
Cl	-2.185411	-0.478114	0.468753
Cl	-4.541928	0.326819	1.927188
F	2.232337	-2.996314	1.700317
O	1.080862	2.631190	-0.666259
O	1.489338	3.159306	1.461997
O	0.247584	-2.291797	-0.069446
N	2.878105	1.855583	-3.317204
C	-1.606673	4.013986	-0.439004
C	-1.774676	2.584413	-0.035372
C	-0.707832	3.448774	0.641322
C	-2.595415	5.048019	0.047718
C	-1.103628	4.311759	-1.831895
C	-2.912740	2.101801	0.760262
C	0.716160	3.089008	0.540463
C	-3.174484	0.823175	1.003946
C	2.364226	2.027878	-0.761025
C	2.369078	0.658053	-0.126902
C	2.639835	1.942191	-2.197202
C	1.360159	-0.243060	-0.450166
C	3.342758	0.313376	0.796350
C	1.307136	-1.476604	0.170085
C	3.313294	-0.934472	1.403029
C	2.292833	-1.806611	1.096400
C	0.442493	-3.577696	-0.500981
C	-0.570718	-4.480464	-0.209191
C	1.558766	-3.968151	-1.227138
C	-0.458248	-5.791920	-0.643351
C	1.659097	-5.287613	-1.648380
C	0.658666	-6.204213	-1.358776
H	-1.377033	1.866179	-0.743524
H	-0.950297	3.781703	1.643996
H	-2.885772	4.910542	1.088832
H	-2.162057	6.046052	-0.035472
H	-3.501510	5.029215	-0.560511
H	-0.468691	5.199143	-1.838241
H	-0.548464	3.492833	-2.281182
H	-1.956646	4.515642	-2.481384
H	-3.595020	2.829656	1.183144
H	3.140029	2.658768	-0.315018
H	0.595381	0.006582	-1.176019
H	4.124387	1.015417	1.055065
H	4.061344	-1.217193	2.131878
H	-1.436647	-4.154937	0.353970
H	2.343345	-3.263091	-1.473653
H	-1.247236	-6.496229	-0.413123
H	2.530333	-5.595314	-2.212093
H	0.745920	-7.230376	-1.690348

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	C15	1.719898
Cl2	C15	1.722977
F3	C23	1.335578
O4	C16	1.421263
O4	C14	1.341187
O5	C14	1.204978
O6	C24	1.370310
O6	C21	1.358148
N7	C18	1.148337
C8	C10	1.514755
C8	C11	1.511203
C8	C12	1.510585
C8	C9	1.494932
C9	C13	1.470081
C9	H30	1.084186
C9	C10	1.530748
C10	H31	1.083968
C10	C14	1.472195
C11	H33	1.091233
C11	H32	1.089553
C11	H34	1.091469
C12	H35	1.091163
C12	H36	1.086603
C12	H37	1.091350
C13	H38	1.083563
C13	C15	1.327696
C16	H39	1.094904
C16	C18	1.464891
C16	C17	1.509489
C17	C19	1.390835
C17	C20	1.385370
C19	H40	1.083545
C19	C21	1.381721
C20	H41	1.082007
C20	C22	1.387823
C21	C23	1.392323
C22	C23	1.376949
C22	H42	1.082003
C24	C26	1.387741
C24	C25	1.388066
C25	C27	1.386024
C25	H43	1.083029
C26	C28	1.388701
C26	H44	1.083256
C27	H45	1.082385
C27	C29	1.388998
C28	H46	1.082361
C28	C29	1.387403
C29	H47	1.081926

Solvation input


CPCM Dielectric	-0.03256461Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93458254	Eh
Nuclear Repulsion	3061.22889814	Eh
Electronic Energy	-5211.16348068	Eh
One Electron Energy	-9036.01443444	Eh
Two Electron Energy	3824.85095376	Eh
Potential Energy	-4293.40569206	Eh
Kinetic Energy	2143.47110952	Eh
Virial Ratio	2.00301542
Dispersion correction	-0.026883474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70566	-4.99655	-0.29088
y	15.84573	-14.79592	1.04981
z	-12.53918	12.91238	0.37320
μ [Debye]			2.92693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93458254	Eh
Final Single Point Energy	-2149.96146601
CPCM Dielectric	-0.03256461	Eh
Nuclear Repulsion	3061.22889814	Eh
Dispersion correction	-0.026883474	Eh

Report data

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