Cyfluthrin_beta_CONF280_gas

Title:	Cyfluthrin_beta_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455395
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_beta_CONF280_gas
Cl	-1.637097	4.741335	2.197811
Cl	-4.322946	5.764020	1.919010
F	3.032096	-2.995847	-2.768475
O	0.080943	0.854612	1.225613
O	0.663404	2.334506	-0.345941
O	0.737301	-3.529702	-1.371673
N	1.709751	-0.760603	3.620420
C	-2.405960	1.947390	-1.068719
C	-2.137278	3.287496	-0.468829
C	-1.642764	2.055241	0.243748
C	-1.689758	1.561449	-2.339270
C	-3.793220	1.361857	-0.957151
C	-3.212462	4.108438	0.130776
C	-0.190838	1.802993	0.307557
C	-3.077292	4.779755	1.266532
C	1.441836	0.466994	1.329763
C	1.863718	-0.451014	0.209566
C	1.567158	-0.214420	2.620411
C	1.125114	-1.599063	-0.056371
C	2.991642	-0.165015	-0.539971
C	1.509772	-2.457241	-1.069346
C	3.398859	-1.029608	-1.545447
C	2.656946	-2.161055	-1.802998
C	1.269189	-4.789247	-1.286817
C	2.322709	-5.105336	-0.442757
C	0.668041	-5.766515	-2.066254
C	2.782399	-6.413363	-0.397222
C	1.133357	-7.068700	-2.003267
C	2.195137	-7.399279	-1.173417
H	-1.350864	3.861282	-0.953520
H	-2.193269	1.736763	1.121573
H	-2.289458	1.856967	-3.201768
H	-0.715337	2.033746	-2.437926
H	-1.547431	0.480808	-2.391805
H	-3.753109	0.273414	-1.013705
H	-4.285704	1.626063	-0.020965
H	-4.425299	1.710344	-1.776165
H	-4.153065	4.202577	-0.399037
H	2.094759	1.345872	1.348018
H	0.240505	-1.841192	0.520021
H	3.557981	0.736878	-0.350095
H	4.276504	-0.819956	-2.141702
H	2.781670	-4.351168	0.183473
H	-0.153598	-5.500204	-2.717319
H	3.606190	-6.658975	0.259160
H	0.665286	-7.828494	-2.614798
H	2.559740	-8.416115	-1.131518

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	1.715494
Cl2	C15	1.716438
F3	C23	1.330324
O4	C14	1.347634
O4	C16	1.418846
O5	C14	1.199706
O6	C21	1.355834
O6	C24	1.369876
N7	C18	1.148332
C8	C9	1.492629
C8	C10	1.522061
C8	C12	1.509896
C8	C11	1.508707
C9	H30	1.087475
C9	C10	1.506905
C9	C13	1.479693
C10	C14	1.475056
C10	H31	1.084002
C11	H32	1.091272
C11	H34	1.091239
C11	H33	1.087333
C12	H36	1.090316
C12	H37	1.091673
C12	H35	1.090649
C13	C15	1.326227
C13	H38	1.083650
C16	C18	1.464856
C16	H39	1.095020
C16	C17	1.508497
C17	C19	1.390782
C17	C20	1.384129
C19	C21	1.382226
C19	H40	1.083230
C20	C22	1.387202
C20	H41	1.081760
C21	C23	1.393549
C22	H42	1.081543
C22	C23	1.377294
C24	C26	1.387067
C24	C25	1.386454
C25	H43	1.082395
C25	C27	1.387200
C26	C28	1.384259
C26	H44	1.081618
C27	C29	1.385419
C27	H45	1.081570
C28	H46	1.081826
C28	C29	1.387556
C29	H47	1.081039

Total SCF energy

	Value	Units
Total Energy	-2149.91221058	Eh
Nuclear Repulsion	2905.42446399	Eh
Electronic Energy	-5055.33667457	Eh
One Electron Energy	-8724.17359741	Eh
Two Electron Energy	3668.83692284	Eh
Potential Energy	-4293.46144076	Eh
Kinetic Energy	2143.54923018	Eh
Virial Ratio	2.00296843
Dispersion correction	-0.024689007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62810	-1.05832	-0.43021
y	-26.06242	26.12733	0.06491
z	-19.10729	17.70727	-1.40002
μ [Debye]			3.72646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91221058	Eh
Final Single Point Energy	-2149.93689959
Nuclear Repulsion	2905.42446399	Eh
Dispersion correction	-0.024689007	Eh

Report data

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