Cyfluthrin_CONF191_water

Title:	Cyfluthrin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455227
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_CONF191_water
Cl	-3.222952	5.909214	0.137702
Cl	-5.078221	5.181849	-1.948037
F	3.877354	-3.412476	2.069234
O	0.449457	0.742036	-1.175706
O	0.590103	2.308642	0.417812
O	2.738852	-4.084500	-0.321043
N	2.476422	0.237824	-3.733487
C	-2.463330	1.638770	0.763256
C	-2.298903	2.909299	-0.015942
C	-1.548087	1.662146	-0.447716
C	-3.728263	0.829413	0.609830
C	-1.902697	1.594210	2.162389
C	-3.361871	3.420474	-0.890400
C	-0.082416	1.636522	-0.323245
C	-3.815472	4.666869	-0.896031
C	1.872348	0.643184	-1.223200
C	2.393174	-0.456023	-0.335455
C	2.198823	0.405869	-2.630280
C	2.269083	-1.790405	-0.711651
C	2.983485	-0.129402	0.877671
C	2.769571	-2.788335	0.102312
C	3.473830	-1.126930	1.707796
C	3.375046	-2.439874	1.305235
C	2.109523	-5.031008	0.454826
C	1.049342	-4.725043	1.295355
C	2.564416	-6.335534	0.325301
C	0.449124	-5.746226	2.020128
C	1.949338	-7.344268	1.050212
C	0.893947	-7.055167	1.905167
H	-1.690186	3.660499	0.474622
H	-1.936116	1.148136	-1.319264
H	-3.562564	-0.193193	0.951269
H	-4.527071	1.256450	1.217983
H	-4.079746	0.777880	-0.419685
H	-1.580228	0.583703	2.418133
H	-1.064323	2.269227	2.315430
H	-2.683601	1.879344	2.869069
H	-3.822818	2.729652	-1.585809
H	2.338992	1.593526	-0.946754
H	1.806429	-2.069785	-1.651337
H	3.079190	0.905199	1.178418
H	3.947152	-0.885082	2.650304
H	0.681149	-3.711161	1.388508
H	3.392515	-6.557473	-0.335144
H	-0.376229	-5.509387	2.678109
H	2.306323	-8.360729	0.951168
H	0.422035	-7.843895	2.475020

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	1.721367
Cl2	C15	1.722340
F3	C23	1.334902
O4	C14	1.345245
O4	C16	1.427111
O5	C14	1.205484
O6	C21	1.363898
O6	C24	1.376192
N7	C18	1.149942
C8	C9	1.499476
C8	C10	1.518114
C8	C11	1.509521
C8	C12	1.507935
C9	H30	1.084201
C9	C13	1.468291
C9	C10	1.518402
C10	C14	1.471170
C10	H31	1.083683
C11	H33	1.091011
C11	H32	1.090761
C11	H34	1.089081
C12	H35	1.091108
C12	H36	1.087171
C12	H37	1.091105
C13	C15	1.326381
C13	H38	1.083190
C16	C18	1.463823
C16	H39	1.094225
C16	C17	1.505858
C17	C19	1.391940
C17	C20	1.388101
C19	H40	1.084026
C19	C21	1.381625
C20	H41	1.081669
C20	C22	1.387302
C21	C23	1.391060
C22	C23	1.376821
C22	H42	1.082056
C24	C26	1.387621
C24	C25	1.387115
C25	H43	1.082682
C25	C27	1.388658
C26	H44	1.082216
C26	C28	1.386132
C27	H45	1.081776
C27	C29	1.387231
C28	H46	1.081869
C28	C29	1.388660
C29	H47	1.081446

Solvation input


CPCM Dielectric	-0.03674827Eh
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	-2149.92501694	Eh
Nuclear Repulsion	2836.93076164	Eh
Electronic Energy	-4986.85577858	Eh
One Electron Energy	-8586.78308613	Eh
Two Electron Energy	3599.92730755	Eh
Potential Energy	-4293.37749334	Eh
Kinetic Energy	2143.45247641	Eh
Virial Ratio	2.00301968
Dispersion correction	-0.023074335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69307	-1.79735	-1.10428
y	-28.61609	27.84423	-0.77186
z	14.64479	-12.82613	1.81865
μ [Debye]			5.75295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92501694	Eh
Final Single Point Energy	-2149.94809127
CPCM Dielectric	-0.03674827	Eh
Nuclear Repulsion	2836.93076164	Eh
Dispersion correction	-0.023074335	Eh

Report data

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