Cyfluthrin_CONF75_water

Title:	Cyfluthrin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455314
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_CONF75_water
Cl	-2.826460	5.875124	-0.419607
Cl	-5.373891	4.828510	-1.272775
F	4.380937	-1.964515	2.595873
O	0.082785	0.248459	-1.361191
O	0.774308	2.167532	-0.446535
O	2.169221	-3.265727	1.895953
N	1.243405	-1.844116	-3.629152
C	-1.910598	1.817465	1.169702
C	-2.079606	2.863372	0.106450
C	-1.523544	1.502599	-0.263826
C	-3.113552	1.077646	1.701344
C	-0.853143	2.052990	2.219519
C	-3.400713	3.238759	-0.410504
C	-0.115294	1.386009	-0.672275
C	-3.801989	4.478029	-0.661862
C	1.423415	-0.042809	-1.744093
C	2.236268	-0.564815	-0.586683
C	1.306357	-1.051626	-2.798233
C	1.806578	-1.698504	0.093913
C	3.385218	0.100677	-0.187481
C	2.539730	-2.178303	1.164743
C	4.116685	-0.367550	0.894068
C	3.688630	-1.498987	1.553057
C	1.739753	-4.399081	1.242023
C	0.722953	-5.121774	1.847239
C	2.321367	-4.836524	0.059243
C	0.284568	-6.300099	1.259992
C	1.864042	-6.011272	-0.521173
C	0.846130	-6.746201	0.071703
H	-1.344227	3.659088	0.141549
H	-2.199419	0.828890	-0.777791
H	-2.798768	0.148455	2.178291
H	-3.626128	1.678991	2.453872
H	-3.834988	0.819503	0.927626
H	-0.421950	1.108268	2.555252
H	-0.044093	2.695557	1.880839
H	-1.308628	2.534114	3.086456
H	-4.111912	2.445730	-0.608934
H	1.910422	0.831931	-2.185835
H	0.903304	-2.215838	-0.209731
H	3.715606	0.985179	-0.715449
H	5.015189	0.139223	1.220127
H	0.281785	-4.767231	2.769778
H	3.122315	-4.278664	-0.409047
H	-0.508372	-6.864759	1.732153
H	2.314222	-6.353425	-1.443571
H	0.496229	-7.660866	-0.387558

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	1.721110
Cl2	C15	1.722477
F3	C23	1.335466
O4	C14	1.344567
O4	C16	1.424338
O5	C14	1.205458
O6	C21	1.361777
O6	C24	1.377156
N7	C18	1.149969
C8	C9	1.500996
C8	C12	1.508575
C8	C10	1.517878
C8	C11	1.508998
C9	H30	1.084056
C9	C13	1.467474
C9	C10	1.515920
C10	C14	1.470915
C10	H31	1.083905
C11	H33	1.091168
C11	H32	1.090854
C11	H34	1.088920
C12	H37	1.091113
C12	H36	1.087271
C12	H35	1.091395
C13	C15	1.326647
C13	H38	1.083547
C16	H39	1.094295
C16	C18	1.463771
C16	C17	1.507587
C17	C20	1.386480
C17	C19	1.390358
C19	C21	1.383617
C19	H40	1.084315
C20	C22	1.387094
C20	H41	1.081781
C21	C23	1.390046
C22	C23	1.377551
C22	H42	1.081870
C24	C25	1.386526
C24	C26	1.388740
C25	C27	1.387620
C25	H43	1.082316
C26	H44	1.082599
C26	C28	1.387826
C27	H45	1.081911
C27	C29	1.387944
C28	C29	1.388441
C28	H46	1.081919
C29	H47	1.081648

Solvation input


CPCM Dielectric	-0.03782105Eh
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	-2149.92537841	Eh
Nuclear Repulsion	2882.79093729	Eh
Electronic Energy	-5032.71631570	Eh
One Electron Energy	-8678.73977793	Eh
Two Electron Energy	3646.02346223	Eh
Potential Energy	-4293.37998554	Eh
Kinetic Energy	2143.45460713	Eh
Virial Ratio	2.00301885
Dispersion correction	-0.023815833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90064	-5.39393	-0.49329
y	-26.58205	26.29687	-0.28519
z	10.72706	-9.93881	0.78826
μ [Debye]			2.47224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92537841	Eh
Final Single Point Energy	-2149.94919424
CPCM Dielectric	-0.03782105	Eh
Nuclear Repulsion	2882.79093729	Eh
Dispersion correction	-0.023815833	Eh

Report data

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