Cyfluthrin_CONF285_water

Title:	Cyfluthrin_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455253
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_CONF285_water
Cl	-2.541409	3.493624	-2.484637
Cl	-5.221880	4.238972	-1.705214
F	4.480153	-1.946492	2.568165
O	0.042077	0.567614	-1.029412
O	0.854372	2.454421	-0.147369
O	2.227360	-3.157038	1.941483
N	0.999702	-1.462256	-3.453237
C	-1.740043	2.275072	1.622422
C	-1.952466	3.250089	0.519384
C	-1.445491	1.865058	0.182749
C	-2.939309	1.600054	2.240690
C	-0.620827	2.515984	2.603452
C	-3.308984	3.640666	0.076991
C	-0.075083	1.705104	-0.319369
C	-3.646062	3.774389	-1.197123
C	1.344978	0.248544	-1.507583
C	2.208735	-0.345408	-0.423638
C	1.133600	-0.712978	-2.590958
C	1.785457	-1.499228	0.228341
C	3.395943	0.272038	-0.062716
C	2.565333	-2.048765	1.230157
C	4.172657	-0.263559	0.955289
C	3.750638	-1.412950	1.584446
C	1.583124	-4.205321	1.325500
C	0.632270	-4.876212	2.079378
C	1.898309	-4.621545	0.038641
C	-0.014529	-5.976369	1.535047
C	1.231924	-5.714745	-0.496774
C	0.274747	-6.395231	0.243805
H	-1.206920	4.037758	0.440593
H	-2.166148	1.180453	-0.249035
H	-3.723581	1.387344	1.514005
H	-2.647930	0.654453	2.699882
H	-3.367899	2.229867	3.022250
H	-1.012100	3.051582	3.469835
H	-0.204892	1.572494	2.959999
H	0.190675	3.113213	2.194872
H	-4.063088	3.845748	0.828111
H	1.834685	1.124266	-1.944147
H	0.851589	-1.974815	-0.048200
H	3.721007	1.170873	-0.569532
H	5.099882	0.207042	1.254189
H	0.406254	-4.542889	3.084193
H	2.651367	-4.110102	-0.547426
H	-0.753754	-6.501505	2.125238
H	1.471081	-6.036946	-1.501666
H	-0.238150	-7.247521	-0.180958

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	1.719529
Cl2	C15	1.719650
F3	C23	1.335875
O4	C14	1.346020
O4	C16	1.424080
O5	C14	1.206212
O6	C21	1.359588
O6	C24	1.375999
N7	C18	1.150161
C8	C9	1.487439
C8	C12	1.507681
C8	C11	1.508689
C8	C10	1.525625
C9	C13	1.479325
C9	H30	1.087414
C9	C10	1.512831
C10	H31	1.083729
C10	C14	1.468239
C11	H34	1.091416
C11	H32	1.090137
C11	H33	1.090835
C12	H35	1.091137
C12	H37	1.087270
C12	H36	1.091009
C13	C15	1.324715
C13	H38	1.083934
C16	C17	1.507910
C16	H39	1.094208
C16	C18	1.463867
C17	C19	1.391237
C17	C20	1.385990
C19	C21	1.383413
C19	H40	1.083867
C20	C22	1.387978
C20	H41	1.081866
C21	C23	1.390945
C22	C23	1.376604
C22	H42	1.081921
C24	C25	1.386561
C24	C26	1.388737
C25	H43	1.082516
C25	C27	1.387440
C26	H44	1.082656
C26	C28	1.387741
C27	C29	1.387960
C27	H45	1.081918
C28	C29	1.388419
C28	H46	1.082043
C29	H47	1.081612

Solvation input


CPCM Dielectric	-0.03609367Eh
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	-2149.92297787	Eh
Nuclear Repulsion	2935.84413865	Eh
Electronic Energy	-5085.76711652	Eh
One Electron Energy	-8785.22082440	Eh
Two Electron Energy	3699.45370788	Eh
Potential Energy	-4293.38792679	Eh
Kinetic Energy	2143.46494892	Eh
Virial Ratio	2.00301289
Dispersion correction	-0.024702428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.55399	-4.23105	-0.67706
y	-15.13435	15.72734	0.59299
z	20.60061	-19.05853	1.54207
μ [Debye]			4.53840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92297787	Eh
Final Single Point Energy	-2149.9476803
CPCM Dielectric	-0.03609367	Eh
Nuclear Repulsion	2935.84413865	Eh
Dispersion correction	-0.024702428	Eh

Report data

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