Cyfluthrin_CONF209_water

Title:	Cyfluthrin_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455230
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_CONF209_water
Cl	-2.077537	4.681572	-0.138776
Cl	-4.948078	4.792407	-0.414661
F	3.870650	-3.471932	1.191411
O	0.836103	1.536282	-1.150653
O	0.437344	1.579578	1.047032
O	1.866293	-3.415198	-0.647333
N	3.457572	1.877404	-3.137878
C	-2.288313	0.341057	-0.080174
C	-2.472717	1.690694	0.527313
C	-1.390237	1.501238	-0.501654
C	-3.263655	-0.127047	-1.131241
C	-1.737577	-0.776922	0.769458
C	-3.646492	2.533632	0.210161
C	0.016616	1.548439	-0.082018
C	-3.567219	3.825680	-0.072093
C	2.224475	1.466417	-0.870896
C	2.648757	0.129205	-0.306842
C	2.890650	1.697868	-2.153509
C	2.030964	-1.042766	-0.728656
C	3.669139	0.083802	0.629837
C	2.441426	-2.256576	-0.210316
C	4.095706	-1.133079	1.141358
C	3.479552	-2.287284	0.713389
C	1.163975	-4.183809	0.252189
C	0.621979	-3.669295	1.421869
C	0.990057	-5.519070	-0.085926
C	-0.090741	-4.514505	2.262933
C	0.271502	-6.347298	0.762152
C	-0.267393	-5.852664	1.943068
H	-2.119507	1.789945	1.550889
H	-1.580196	1.878047	-1.500385
H	-2.800205	-0.877113	-1.773222
H	-4.136149	-0.586114	-0.663312
H	-3.613131	0.683935	-1.770224
H	-1.161925	-1.476910	0.161370
H	-1.101602	-0.428173	1.580620
H	-2.560831	-1.333936	1.219438
H	-4.630642	2.079739	0.239262
H	2.534953	2.270414	-0.194652
H	1.229768	-1.030944	-1.457784
H	4.139668	0.998741	0.965662
H	4.895433	-1.183090	1.868212
H	0.738224	-2.625630	1.685805
H	1.415640	-5.904227	-1.003801
H	-0.510837	-4.114100	3.176071
H	0.141057	-7.388779	0.499049
H	-0.820718	-6.504320	2.605655

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	1.719346
Cl2	C15	1.720083
F3	C23	1.335984
O4	C16	1.417999
O4	C14	1.346732
O5	C14	1.205295
O6	C21	1.365345
O6	C24	1.375919
N7	C18	1.150050
C8	C9	1.491498
C8	C10	1.526501
C8	C12	1.508331
C8	C11	1.508362
C9	H30	1.087344
C9	C13	1.479486
C9	C10	1.505467
C10	C14	1.468863
C10	H31	1.084220
C11	H32	1.090653
C11	H33	1.091305
C11	H34	1.090011
C12	H37	1.091097
C12	H35	1.091389
C12	H36	1.088152
C13	C15	1.324892
C13	H38	1.084166
C16	C18	1.463713
C16	C17	1.512054
C16	H39	1.095497
C17	C19	1.390364
C17	C20	1.385860
C19	H40	1.083366
C19	C21	1.382205
C20	C22	1.387232
C20	H41	1.082261
C21	C23	1.389921
C22	C23	1.376587
C22	H42	1.081842
C24	C26	1.388341
C24	C25	1.388033
C25	H43	1.082780
C25	C27	1.389150
C26	H44	1.082572
C26	C28	1.386189
C27	H45	1.081955
C27	C29	1.387151
C28	H46	1.082091
C28	C29	1.389112
C29	H47	1.081594

Solvation input


CPCM Dielectric	-0.03807768Eh
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	-2149.92305380	Eh
Nuclear Repulsion	2986.53817716	Eh
Electronic Energy	-5136.46123096	Eh
One Electron Energy	-8886.18322256	Eh
Two Electron Energy	3749.72199160	Eh
Potential Energy	-4293.39043135	Eh
Kinetic Energy	2143.46737755	Eh
Virial Ratio	2.00301179
Dispersion correction	-0.027103724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63308	2.14012	-1.49296
y	-31.54802	30.66505	-0.88297
z	6.13182	-4.75219	1.37963
μ [Debye]			5.63337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9230538	Eh
Final Single Point Energy	-2149.95015753
CPCM Dielectric	-0.03807768	Eh
Nuclear Repulsion	2986.53817716	Eh
Dispersion correction	-0.027103724	Eh

Report data

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