Cyfluthrin_CONF61_water

Title:	Cyfluthrin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455306
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_CONF61_water
Cl	-3.117615	5.468340	1.250172
Cl	-4.904367	5.655040	-1.007338
F	2.705294	-3.111993	2.672200
O	0.690047	1.084934	-1.528899
O	0.605943	2.154845	0.432247
O	0.867121	-3.514653	0.696932
N	2.975927	-0.079131	-3.587617
C	-2.417474	1.197720	0.024561
C	-2.289146	2.695984	0.005115
C	-1.387194	1.858562	-0.871962
C	-3.568586	0.521848	-0.678837
C	-1.987250	0.475662	1.277835
C	-3.295519	3.548458	-0.637941
C	0.046083	1.751895	-0.555660
C	-3.706377	4.726813	-0.187801
C	2.059983	0.782057	-1.295960
C	2.244360	-0.269443	-0.228697
C	2.558645	0.299776	-2.585277
C	1.505572	-1.446901	-0.286169
C	3.140838	-0.057238	0.806575
C	1.655870	-2.401343	0.701230
C	3.312442	-1.021390	1.790046
C	2.566229	-2.176826	1.728895
C	1.449249	-4.751543	0.551929
C	2.688767	-4.937134	-0.043296
C	0.705496	-5.833494	1.003380
C	3.185013	-6.227965	-0.175698
C	1.213129	-7.114892	0.858645
C	2.455622	-7.319638	0.271801
H	-1.809343	3.116130	0.881675
H	-1.620600	1.826814	-1.930280
H	-3.815714	0.980523	-1.635100
H	-3.322262	-0.523035	-0.873242
H	-4.462286	0.541472	-0.052921
H	-1.230911	1.010914	1.848272
H	-2.850602	0.339382	1.930763
H	-1.594961	-0.514576	1.038303
H	-3.743610	3.196886	-1.559407
H	2.629931	1.682278	-1.043004
H	0.800960	-1.629802	-1.089000
H	3.708994	0.862222	0.855077
H	4.006338	-0.868299	2.605888
H	3.268176	-4.099720	-0.411169
H	-0.260698	-5.671124	1.463947
H	4.151822	-6.374061	-0.639149
H	0.633308	-7.957203	1.212237
H	2.849855	-8.320928	0.163514

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	1.721705
Cl2	C15	1.722912
F3	C23	1.335553
O4	C14	1.344143
O4	C16	1.422224
O5	C14	1.204895
O6	C24	1.374698
O6	C21	1.364406
N7	C18	1.149948
C8	C9	1.503875
C8	C10	1.517215
C8	C11	1.508851
C8	C12	1.509025
C9	H30	1.084016
C9	C13	1.467317
C9	C10	1.511310
C10	C14	1.471634
C10	H31	1.084216
C11	H33	1.090985
C11	H32	1.088988
C11	H34	1.091263
C12	H37	1.091713
C12	H35	1.088091
C12	H36	1.090992
C13	H38	1.083277
C13	C15	1.326631
C16	C18	1.464103
C16	H39	1.095091
C16	C17	1.509536
C17	C19	1.391229
C17	C20	1.385818
C19	H40	1.083729
C19	C21	1.381487
C20	C22	1.387895
C20	H41	1.081924
C21	C23	1.391135
C22	C23	1.376810
C22	H42	1.081909
C24	C26	1.388378
C24	C25	1.387495
C25	C27	1.389257
C25	H43	1.082732
C26	C28	1.385864
C26	H44	1.082597
C27	C29	1.387089
C27	H45	1.082058
C28	C29	1.389279
C28	H46	1.081992
C29	H47	1.081539

Solvation input


CPCM Dielectric	-0.03871571Eh
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	-2149.92547532	Eh
Nuclear Repulsion	2883.44485808	Eh
Electronic Energy	-5033.37033340	Eh
One Electron Energy	-8680.11780147	Eh
Two Electron Energy	3646.74746807	Eh
Potential Energy	-4293.37959189	Eh
Kinetic Energy	2143.45411657	Eh
Virial Ratio	2.00301913
Dispersion correction	-0.024428340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23039	-6.53702	-0.30663
y	-33.02143	32.38974	-0.63170
z	-0.94418	1.32684	0.38267
μ [Debye]			2.03263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92547532	Eh
Final Single Point Energy	-2149.94990366
CPCM Dielectric	-0.03871571	Eh
Nuclear Repulsion	2883.44485808	Eh
Dispersion correction	-0.024428340	Eh

Report data

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