Cyfluthrin_beta_CONF39_water

Title:	Cyfluthrin_beta_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455648
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_beta_CONF39_water
Cl	-5.198891	1.127072	-0.460562
Cl	-5.772879	3.783074	0.504114
F	3.878102	-3.024712	1.846341
O	1.256688	2.173027	-0.295479
O	-0.088602	0.521937	-0.980415
O	3.103741	-3.282898	-0.715251
N	4.215894	3.374667	-1.114991
C	-1.386870	1.315547	1.804013
C	-2.301405	1.648958	0.657641
C	-0.866311	2.120005	0.626542
C	-0.976444	-0.127239	1.975941
C	-1.506393	2.057985	3.111347
C	-3.357983	2.661153	0.780277
C	0.089190	1.505631	-0.307585
C	-4.600691	2.532343	0.334136
C	2.345501	1.556426	-0.978210
C	2.827552	0.334826	-0.234896
C	3.382841	2.585654	-1.044274
C	2.776088	-0.905751	-0.850032
C	3.248709	0.442471	1.086577
C	3.134657	-2.042410	-0.144319
C	3.619400	-0.688846	1.792900
C	3.546774	-1.920764	1.172813
C	1.883467	-3.802196	-1.079923
C	0.679697	-3.353165	-0.552558
C	1.912659	-4.837732	-2.004841
C	-0.502357	-3.955308	-0.965052
C	0.723907	-5.430437	-2.400960
C	-0.489771	-4.991024	-1.887525
H	-2.525503	0.812561	0.005588
H	-0.688742	3.169021	0.835455
H	-1.627594	-0.603015	2.710103
H	-1.046699	-0.709036	1.059341
H	0.047060	-0.198778	2.348264
H	-1.697974	3.122385	2.982788
H	-2.313662	1.640210	3.714854
H	-0.581274	1.958220	3.681108
H	-3.107804	3.597027	1.265988
H	2.077193	1.298864	-2.007417
H	2.442956	-0.997714	-1.876823
H	3.290838	1.406954	1.576899
H	3.949867	-0.618710	2.820543
H	0.643845	-2.550671	0.173573
H	2.858914	-5.175610	-2.407877
H	-1.440015	-3.605284	-0.553638
H	0.749661	-6.237412	-3.121483
H	-1.415619	-5.453509	-2.201597

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	1.721678
Cl2	C15	1.722569
F3	C23	1.334960
O4	C14	1.344848
O4	C16	1.425424
O5	C14	1.204975
O6	C21	1.365917
O6	C24	1.375400
N7	C18	1.149574
C8	C12	1.508185
C8	C10	1.518082
C8	C9	1.503897
C8	C11	1.509848
C9	C13	1.468310
C9	C10	1.510744
C9	H30	1.083952
C10	C14	1.470725
C10	H31	1.084255
C11	H33	1.087924
C11	H34	1.091468
C11	H32	1.090575
C12	H35	1.089118
C12	H37	1.091066
C12	H36	1.091073
C13	C15	1.326634
C13	H38	1.083681
C16	H39	1.094347
C16	C18	1.462788
C16	C17	1.509038
C17	C20	1.391133
C17	C19	1.385667
C19	H40	1.083390
C19	C21	1.385134
C20	H41	1.082783
C20	C22	1.384262
C21	C23	1.385451
C22	H42	1.081747
C22	C23	1.381088
C24	C26	1.388762
C24	C25	1.388814
C25	H43	1.082843
C25	C27	1.389237
C26	H44	1.082589
C26	C28	1.386124
C27	C29	1.387019
C27	H45	1.082119
C28	H46	1.082139
C28	C29	1.389141
C29	H47	1.081540

Solvation input


CPCM Dielectric	-0.03917737Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92470600	Eh
Nuclear Repulsion	2956.43155547	Eh
Electronic Energy	-5106.35626147	Eh
One Electron Energy	-8825.61618170	Eh
Two Electron Energy	3719.25992023	Eh
Potential Energy	-4293.37994824	Eh
Kinetic Energy	2143.45524224	Eh
Virial Ratio	2.00301824
Dispersion correction	-0.026121914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.40972	-12.18859	-0.77887
y	-11.91497	11.92485	0.00988
z	8.18438	-6.93234	1.25205
μ [Debye]			3.74806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.924706	Eh
Final Single Point Energy	-2149.95082791
CPCM Dielectric	-0.03917737	Eh
Nuclear Repulsion	2956.43155547	Eh
Dispersion correction	-0.026121914	Eh

Report data

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