Cyfluthrin_CONF185_water

Title:	Cyfluthrin_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455223
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_CONF185_water
Cl	-4.057160	5.084023	1.093523
Cl	-3.718228	6.661320	-1.296876
F	2.271340	-4.630163	-1.238271
O	0.700720	1.337757	-0.478244
O	-0.892811	0.946409	1.047770
O	1.087106	-4.067855	1.155470
N	3.865744	2.109383	0.025311
C	-2.818705	1.526127	-1.360783
C	-2.666531	2.789437	-0.566569
C	-1.429886	2.032153	-1.024726
C	-3.194663	1.587149	-2.821677
C	-3.402338	0.325111	-0.657488
C	-2.906617	4.115412	-1.147726
C	-0.565569	1.383514	-0.026762
C	-3.475147	5.140223	-0.525231
C	1.684023	0.705199	0.337013
C	1.880121	-0.729127	-0.079717
C	2.903935	1.491787	0.151589
C	1.444052	-1.748851	0.756698
C	2.453760	-1.032058	-1.308916
C	1.575535	-3.069509	0.363366
C	2.593325	-2.351461	-1.706360
C	2.148360	-3.352523	-0.869783
C	1.954854	-5.027423	1.626084
C	3.311389	-4.792433	1.799611
C	1.395452	-6.253759	1.957677
C	4.113540	-5.811596	2.297016
C	2.209270	-7.258133	2.458858
C	3.571880	-7.045812	2.625728
H	-2.897078	2.686907	0.487869
H	-0.894683	2.469561	-1.859383
H	-2.911504	0.656877	-3.316536
H	-4.273459	1.706992	-2.932600
H	-2.707812	2.400980	-3.356868
H	-2.969601	-0.599828	-1.041985
H	-3.264876	0.343912	0.420630
H	-4.476259	0.288969	-0.846731
H	-2.586769	4.283699	-2.169259
H	1.420185	0.761547	1.396842
H	0.997840	-1.523904	1.717693
H	2.799794	-0.245807	-1.968242
H	3.037759	-2.602018	-2.660367
H	3.750472	-3.832126	1.559556
H	0.334600	-6.419481	1.819211
H	5.172117	-5.630563	2.429537
H	1.773252	-8.215643	2.711845
H	4.204249	-7.834699	3.010082

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	1.721122
Cl2	C15	1.722864
F3	C23	1.335392
O4	C14	1.345146
O4	C16	1.425363
O5	C14	1.205308
O6	C24	1.376675
O6	C21	1.364803
N7	C18	1.149977
C8	C11	1.509728
C8	C12	1.509202
C8	C9	1.499962
C8	C10	1.515854
C9	C13	1.467513
C9	H30	1.084207
C9	C10	1.520749
C10	H31	1.083707
C10	C14	1.470955
C11	H34	1.088933
C11	H33	1.091085
C11	H32	1.091087
C12	H35	1.091151
C12	H37	1.091066
C12	H36	1.087009
C13	C15	1.327013
C13	H38	1.083583
C16	C18	1.463314
C16	H39	1.093628
C16	C17	1.506456
C17	C20	1.389877
C17	C19	1.389094
C19	C21	1.384245
C19	H40	1.083152
C20	C22	1.385014
C20	H41	1.082885
C21	C23	1.388842
C22	C23	1.378398
C22	H42	1.081864
C24	C26	1.388087
C24	C25	1.387631
C25	C27	1.389083
C25	H43	1.082871
C26	C28	1.386452
C26	H44	1.082610
C27	C29	1.387349
C27	H45	1.082091
C28	C29	1.389112
C28	H46	1.082100
C29	H47	1.081647

Solvation input


CPCM Dielectric	-0.03718691Eh
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	-2149.92503510	Eh
Nuclear Repulsion	2821.63806108	Eh
Electronic Energy	-4971.56309618	Eh
One Electron Energy	-8556.38189654	Eh
Two Electron Energy	3584.81880036	Eh
Potential Energy	-4293.36650269	Eh
Kinetic Energy	2143.44146759	Eh
Virial Ratio	2.00302484
Dispersion correction	-0.022925372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52181	-6.02828	-0.50647
y	-30.83741	29.60654	-1.23086
z	-3.48044	2.22344	-1.25701
μ [Debye]			4.65337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9250351	Eh
Final Single Point Energy	-2149.94796047
CPCM Dielectric	-0.03718691	Eh
Nuclear Repulsion	2821.63806108	Eh
Dispersion correction	-0.022925372	Eh

Report data

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