Cyfluthrin_CONF66_gas

Title:	Cyfluthrin_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455005
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_CONF66_gas
Cl	-3.121851	5.815662	-1.072752
Cl	-5.670191	4.493495	-1.355747
F	4.194522	-2.036032	2.897340
O	-0.022955	0.236326	-1.027998
O	0.685890	2.311712	-0.572980
O	2.359699	-3.621771	1.810411
N	0.986763	-1.890726	-3.368084
C	-1.793743	2.318719	1.333271
C	-2.136391	3.049793	0.068863
C	-1.544838	1.655307	-0.008367
C	-2.895179	1.715990	2.172616
C	-0.645265	2.840304	2.162854
C	-3.524512	3.248716	-0.368004
C	-0.182550	1.482938	-0.548278
C	-4.028085	4.372726	-0.862650
C	1.284006	-0.115386	-1.474869
C	2.106309	-0.651452	-0.331456
C	1.099015	-1.111675	-2.531941
C	1.851610	-1.924160	0.167981
C	3.064627	0.152462	0.266654
C	2.563977	-2.406387	1.253706
C	3.770726	-0.315998	1.364540
C	3.518431	-1.581999	1.845799
C	2.025973	-4.685378	1.012268
C	2.692618	-4.947143	-0.177313
C	1.024784	-5.530110	1.464030
C	2.338695	-6.062382	-0.920052
C	0.689844	-6.649268	0.716403
C	1.339226	-6.917161	-0.478797
H	-1.445982	3.843375	-0.192996
H	-2.227775	0.850850	-0.256596
H	-3.694367	1.272045	1.580685
H	-2.492931	0.930770	2.814084
H	-3.343014	2.475326	2.815395
H	-1.025041	3.550450	2.899006
H	-0.160710	2.027805	2.707196
H	0.112782	3.347998	1.573021
H	-4.207585	2.411770	-0.292328
H	1.783412	0.751388	-1.917932
H	1.102386	-2.554427	-0.296772
H	3.255708	1.148079	-0.109386
H	4.522691	0.294680	1.845495
H	3.480409	-4.291566	-0.525374
H	0.519824	-5.311893	2.395707
H	2.853610	-6.263245	-1.849922
H	-0.090411	-7.310046	1.069947
H	1.068921	-7.785626	-1.063688

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	1.716819
Cl2	C15	1.718791
F3	C23	1.330031
O4	C14	1.345230
O4	C16	1.425322
O5	C14	1.200693
O6	C21	1.352334
O6	C24	1.371009
N7	C18	1.148328
C8	C9	1.500201
C8	C12	1.509722
C8	C11	1.510279
C8	C10	1.517255
C9	H30	1.083977
C9	C13	1.468776
C9	C10	1.516737
C10	C14	1.475481
C10	H31	1.084053
C11	H33	1.090805
C11	H32	1.089115
C11	H34	1.091014
C12	H35	1.091081
C12	H37	1.086412
C12	H36	1.091447
C13	C15	1.327275
C13	H38	1.082956
C16	H39	1.094079
C16	C17	1.506965
C16	C18	1.464314
C17	C20	1.386502
C17	C19	1.390717
C19	H40	1.083775
C19	C21	1.385211
C20	H41	1.081282
C20	C22	1.386861
C21	C23	1.393260
C22	C23	1.377687
C22	H42	1.081525
C24	C26	1.385655
C24	C25	1.388539
C25	C27	1.385886
C25	H43	1.082378
C26	C28	1.386956
C26	H44	1.081954
C27	H45	1.081731
C27	C29	1.387188
C28	C29	1.386350
C28	H46	1.081859
C29	H47	1.081385

Total SCF energy

	Value	Units
Total Energy	-2149.91437255	Eh
Nuclear Repulsion	2861.74721565	Eh
Electronic Energy	-5011.66158821	Eh
One Electron Energy	-8636.66687250	Eh
Two Electron Energy	3625.00528430	Eh
Potential Energy	-4293.44049380	Eh
Kinetic Energy	2143.52612125	Eh
Virial Ratio	2.00298025
Dispersion correction	-0.023515622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53582	-8.72160	-0.18579
y	-22.16225	22.08647	-0.07578
z	12.57067	-11.56062	1.01005
μ [Debye]			2.61751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91437255	Eh
Final Single Point Energy	-2149.93788818
Nuclear Repulsion	2861.74721565	Eh
Dispersion correction	-0.023515622	Eh

Report data

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