Cyfluthrin_CONF8_water

Title:	Cyfluthrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455318
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_CONF8_water
Cl	-2.563167	-0.595762	-0.962090
Cl	-4.103924	-1.001251	1.438525
F	3.908804	-2.804456	1.424130
O	0.961554	2.393496	-0.510009
O	1.680430	2.957209	1.524875
O	1.371635	-2.538434	0.767336
N	2.238461	1.734510	-3.474225
C	-1.747051	3.607770	0.462527
C	-1.729179	2.115260	0.336263
C	-0.654967	2.814933	1.154593
C	-2.743925	4.271157	1.380513
C	-1.448132	4.421770	-0.772289
C	-2.658469	1.218483	1.031099
C	0.764481	2.751516	0.767189
C	-3.050645	0.040648	0.559739
C	2.281759	2.030546	-0.877622
C	2.713714	0.730203	-0.235722
C	2.238866	1.873734	-2.332644
C	1.798653	-0.307418	-0.088364
C	4.022908	0.583521	0.193987
C	2.202650	-1.499989	0.488985
C	4.436418	-0.614769	0.757443
C	3.528248	-1.640800	0.887978
C	0.367532	-2.912010	-0.094626
C	-0.771545	-3.446317	0.490368
C	0.495364	-2.841351	-1.474380
C	-1.789226	-3.927360	-0.318011
C	-0.540119	-3.314163	-2.269524
C	-1.679727	-3.862934	-1.699740
H	-1.398004	1.760673	-0.631749
H	-0.765204	2.764274	2.231887
H	-2.401305	5.271857	1.647102
H	-3.708763	4.371900	0.880870
H	-2.900769	3.721316	2.307325
H	-2.382310	4.667127	-1.280105
H	-0.961594	5.361111	-0.505631
H	-0.815569	3.903344	-1.489470
H	-3.029230	1.511077	2.006242
H	2.999420	2.824640	-0.647573
H	0.770429	-0.192259	-0.410115
H	4.725577	1.399886	0.092742
H	5.455376	-0.749117	1.094841
H	-0.853743	-3.494045	1.568492
H	1.386955	-2.435942	-1.935508
H	-2.675588	-4.346648	0.139111
H	-0.442702	-3.260368	-3.345776
H	-2.478494	-4.232965	-2.328072

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	1.720063
Cl2	C15	1.722561
F3	C23	1.336554
O4	C16	1.417679
O4	C14	1.340989
O5	C14	1.206383
O6	C21	1.358835
O6	C24	1.375049
N7	C18	1.150039
C8	C10	1.516639
C8	C11	1.508820
C8	C12	1.508880
C8	C9	1.497948
C9	C10	1.520900
C9	H30	1.082800
C9	C13	1.466488
C10	C14	1.472731
C10	H31	1.084104
C11	H32	1.090806
C11	H33	1.091194
C11	H34	1.088993
C12	H36	1.090957
C12	H37	1.087773
C12	H35	1.091222
C13	H38	1.083503
C13	C15	1.327885
C16	C18	1.464076
C16	H39	1.094781
C16	C17	1.513114
C17	C19	1.391297
C17	C20	1.385696
C19	H40	1.083527
C19	C21	1.385197
C20	H41	1.081872
C20	C22	1.387217
C21	C23	1.391486
C22	H42	1.081740
C22	C23	1.376427
C24	C26	1.387463
C24	C25	1.387515
C25	H43	1.082306
C25	C27	1.385840
C26	H44	1.082557
C26	C28	1.388535
C27	C29	1.387557
C27	H45	1.081851
C28	H46	1.081990
C28	C29	1.387267
C29	H47	1.081551

Solvation input


CPCM Dielectric	-0.03868239Eh
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	-2149.92078339	Eh
Nuclear Repulsion	3133.08449298	Eh
Electronic Energy	-5283.00527637	Eh
One Electron Energy	-9179.53013258	Eh
Two Electron Energy	3896.52485621	Eh
Potential Energy	-4293.38431981	Eh
Kinetic Energy	2143.46353642	Eh
Virial Ratio	2.00301253
Dispersion correction	-0.028984341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38136	2.53228	-0.84908
y	22.36584	-20.79039	1.57545
z	-2.62224	3.24194	0.61970
μ [Debye]			4.81401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92078339	Eh
Final Single Point Energy	-2149.94976774
CPCM Dielectric	-0.03868239	Eh
Nuclear Repulsion	3133.08449298	Eh
Dispersion correction	-0.028984341	Eh

Report data

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