Cyfluthrin_CONF38_water

Title:	Cyfluthrin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455280
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_CONF38_water
Cl	-3.903186	3.571961	2.179675
Cl	-5.360555	4.542370	-0.111127
F	3.951530	-3.408006	1.096070
O	1.186816	1.753261	-1.250989
O	0.567504	1.679668	0.895270
O	2.151861	-3.228848	-0.946834
N	3.961049	2.142562	-2.989992
C	-2.031338	0.553708	-0.597938
C	-2.283919	1.872600	0.077164
C	-1.090952	1.720112	-0.840681
C	-2.874829	0.128609	-1.774775
C	-1.597179	-0.605676	0.265251
C	-3.372888	2.763476	-0.340109
C	0.266106	1.720560	-0.270574
C	-4.108377	3.512612	0.471453
C	2.544068	1.648495	-0.850056
C	2.900533	0.280911	-0.314760
C	3.318880	1.926880	-2.060636
C	2.328402	-0.860107	-0.865783
C	3.814266	0.174977	0.721775
C	2.679000	-2.105473	-0.378974
C	4.180548	-1.072938	1.205142
C	3.613348	-2.196030	0.647007
C	1.411581	-4.080001	-0.157499
C	0.729143	-3.652124	0.973581
C	1.349261	-5.403946	-0.569163
C	-0.010123	-4.574312	1.703795
C	0.601369	-6.309946	0.167477
C	-0.076046	-5.903262	1.310210
H	-2.043830	1.888363	1.134178
H	-1.166742	2.167129	-1.825635
H	-2.346091	-0.626108	-2.358827
H	-3.810218	-0.315777	-1.430613
H	-3.119569	0.948504	-2.448525
H	-1.069998	-0.298915	1.166519
H	-2.474477	-1.173680	0.579340
H	-0.950134	-1.283003	-0.296135
H	-3.595822	2.830038	-1.398203
H	2.800909	2.416954	-0.113030
H	1.607627	-0.800215	-1.672310
H	4.248067	1.064845	1.158759
H	4.897064	-1.171683	2.009767
H	0.760465	-2.617344	1.291848
H	1.884922	-5.720919	-1.455209
H	-0.538859	-4.242463	2.588030
H	0.558255	-7.343130	-0.151303
H	-0.651229	-6.615599	1.886499

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	1.721525
Cl2	C15	1.722716
F3	C23	1.336005
O4	C16	1.419104
O4	C14	1.345359
O5	C14	1.204867
O6	C21	1.364665
O6	C24	1.376781
N7	C18	1.150044
C8	C10	1.517810
C8	C9	1.503009
C8	C12	1.509225
C8	C11	1.509017
C9	H30	1.084052
C9	C10	1.512899
C9	C13	1.467525
C10	C14	1.471947
C10	H31	1.084298
C11	H32	1.090999
C11	H33	1.091274
C11	H34	1.089066
C12	H36	1.091298
C12	H37	1.092059
C12	H35	1.088258
C13	H38	1.083371
C13	C15	1.326944
C16	C17	1.511256
C16	H39	1.095310
C16	C18	1.464014
C17	C20	1.385834
C17	C19	1.390281
C19	H40	1.083323
C19	C21	1.382331
C20	C22	1.387479
C20	H41	1.082129
C21	C23	1.390627
C22	C23	1.376432
C22	H42	1.081928
C24	C26	1.387869
C24	C25	1.388576
C25	H43	1.083072
C25	C27	1.389301
C26	C28	1.386657
C26	H44	1.082812
C27	H45	1.082385
C27	C29	1.387575
C28	H46	1.082104
C28	C29	1.389288
C29	H47	1.081836

Solvation input


CPCM Dielectric	-0.03956375Eh
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	-2149.92522858	Eh
Nuclear Repulsion	2943.34418349	Eh
Electronic Energy	-5093.26941207	Eh
One Electron Energy	-8799.57754269	Eh
Two Electron Energy	3706.30813062	Eh
Potential Energy	-4293.36710466	Eh
Kinetic Energy	2143.44187609	Eh
Virial Ratio	2.00302474
Dispersion correction	-0.025905177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93144	-4.83849	-0.90705
y	-26.99450	26.28459	-0.70991
z	-5.45867	5.93180	0.47313
μ [Debye]			3.16509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92522858	Eh
Final Single Point Energy	-2149.95113376
CPCM Dielectric	-0.03956375	Eh
Nuclear Repulsion	2943.34418349	Eh
Dispersion correction	-0.025905177	Eh

Report data

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