Cyfluthrin_CONF7_water

Title:	Cyfluthrin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455312
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_CONF7_water
Cl	-3.174661	-0.303107	-2.557172
Cl	-4.901359	-0.896542	-0.324487
F	3.919264	-3.080991	-0.989973
O	1.277458	2.161575	1.205380
O	1.047468	2.199772	-1.015452
O	2.241216	-2.888356	1.065850
N	3.782088	4.027457	-0.131334
C	-1.809780	3.302248	-0.249576
C	-1.910760	1.857130	-0.639188
C	-0.889635	2.285422	0.399990
C	-2.843922	3.917792	0.661776
C	-1.286148	4.268701	-1.283318
C	-3.020825	1.004110	-0.200007
C	0.541489	2.208980	0.078594
C	-3.613095	0.071857	-0.935640
C	2.678549	1.981653	1.068206
C	3.038887	0.641446	0.466218
C	3.281154	3.117603	0.362297
C	2.459246	-0.486252	1.036431
C	3.928327	0.505410	-0.589043
C	2.749072	-1.742780	0.534108
C	4.244061	-0.754248	-1.077290
C	3.643190	-1.861109	-0.521295
C	0.887458	-3.003079	1.270594
C	0.491041	-3.842812	2.301523
C	-0.050570	-2.364941	0.469625
C	-0.861358	-4.045408	2.532614
C	-1.399883	-2.572802	0.720235
C	-1.813412	-3.408501	1.747819
H	-1.495505	1.626101	-1.613916
H	-1.129888	2.051230	1.430628
H	-3.163543	3.251319	1.461596
H	-2.438867	4.816473	1.129743
H	-3.727529	4.210178	0.091700
H	-0.645290	3.801397	-2.027205
H	-2.128771	4.715087	-1.814099
H	-0.728420	5.079120	-0.811137
H	-3.388368	1.131381	0.811262
H	3.054796	2.028123	2.093671
H	1.777979	-0.395871	1.873931
H	4.390829	1.369740	-1.046170
H	4.938480	-0.870766	-1.898516
H	1.235328	-4.335089	2.914444
H	0.250467	-1.717701	-0.344095
H	-1.168341	-4.700940	3.336716
H	-2.131536	-2.079877	0.095022
H	-2.867613	-3.563606	1.933542

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	1.721101
Cl2	C15	1.723638
F3	C23	1.335660
O4	C16	1.419241
O4	C14	1.346679
O5	C14	1.205420
O6	C21	1.361254
O6	C24	1.373951
N7	C18	1.149974
C8	C12	1.508922
C8	C9	1.500120
C8	C10	1.517412
C8	C11	1.509605
C9	H30	1.084392
C9	C10	1.518559
C9	C13	1.467231
C10	H31	1.083874
C10	C14	1.468760
C11	H34	1.091438
C11	H33	1.091188
C11	H32	1.089062
C12	H35	1.087401
C12	H37	1.091235
C12	H36	1.091331
C13	C15	1.327040
C13	H38	1.083490
C16	C18	1.466909
C16	H39	1.093298
C16	C17	1.512742
C17	C19	1.390262
C17	C20	1.386789
C19	H40	1.083374
C19	C21	1.383904
C20	H41	1.081637
C20	C22	1.387376
C21	C23	1.388281
C22	H42	1.081761
C22	C23	1.376705
C24	C26	1.388765
C24	C25	1.387484
C25	H43	1.082577
C25	C27	1.386878
C26	H44	1.082443
C26	C28	1.388041
C27	C29	1.388510
C27	H45	1.081915
C28	C29	1.387562
C28	H46	1.081287
C29	H47	1.081615

Solvation input


CPCM Dielectric	-0.03950440Eh
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	-2149.92441208	Eh
Nuclear Repulsion	3053.19436260	Eh
Electronic Energy	-5203.11877467	Eh
One Electron Energy	-9019.50815077	Eh
Two Electron Energy	3816.38937609	Eh
Potential Energy	-4293.37831099	Eh
Kinetic Energy	2143.45389892	Eh
Virial Ratio	2.00301873
Dispersion correction	-0.027039641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67838	0.31504	-1.36334
y	19.65120	-19.24704	0.40416
z	11.85995	-9.66622	2.19373
μ [Debye]			6.64499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92441208	Eh
Final Single Point Energy	-2149.95145172
CPCM Dielectric	-0.0395044	Eh
Nuclear Repulsion	3053.1943626	Eh
Dispersion correction	-0.027039641	Eh

Report data

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