Cyfluthrin_CONF179_gas

Title:	Cyfluthrin_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454914
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_CONF179_gas
Cl	-5.037516	3.672932	0.775027
Cl	-4.761589	5.800389	-1.154161
F	2.778855	-4.287802	-1.084817
O	1.080674	1.636844	-0.382626
O	-0.521225	1.033999	1.063189
O	1.023173	-3.677954	0.924467
N	4.216046	2.521678	0.189351
C	-2.277915	1.282991	-1.536958
C	-2.521674	2.441585	-0.615212
C	-1.104888	2.087112	-1.004956
C	-2.565509	1.431870	-3.011749
C	-2.560522	-0.105231	-1.017524
C	-3.098541	3.709354	-1.086072
C	-0.198508	1.529269	0.017625
C	-4.157176	4.308087	-0.554829
C	2.074420	1.050470	0.456021
C	2.321610	-0.385359	0.064216
C	3.269154	1.881564	0.299916
C	1.622776	-1.394898	0.718263
C	3.183113	-0.708867	-0.975269
C	1.770258	-2.715247	0.330196
C	3.345473	-2.029065	-1.363712
C	2.636360	-3.018093	-0.715371
C	1.640739	-4.667858	1.640181
C	2.913479	-4.533998	2.174141
C	0.903198	-5.824285	1.849582
C	3.448113	-5.577465	2.916458
C	1.449140	-6.853658	2.596472
C	2.724651	-6.738820	3.131483
H	-2.790746	2.159678	0.396467
H	-0.617549	2.725050	-1.734080
H	-2.015819	0.681721	-3.581442
H	-3.628948	1.287431	-3.208409
H	-2.287614	2.408386	-3.406068
H	-1.915137	-0.839845	-1.502139
H	-2.425532	-0.195786	0.056922
H	-3.593608	-0.372672	-1.244348
H	-2.632650	4.208326	-1.926443
H	1.767195	1.103424	1.504755
H	0.938758	-1.163474	1.524548
H	3.741954	0.063582	-1.487538
H	4.015193	-2.293830	-2.170468
H	3.487640	-3.628155	2.028611
H	-0.087863	-5.909646	1.424520
H	4.440840	-5.472050	3.333022
H	0.873005	-7.755325	2.755871
H	3.148597	-7.546814	3.711568

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	1.716665
Cl2	C15	1.717987
F3	C23	1.330021
O4	C16	1.426427
O4	C14	1.344649
O5	C14	1.201101
O6	C21	1.355765
O6	C24	1.368775
N7	C18	1.148292
C8	C11	1.509928
C8	C12	1.508920
C8	C10	1.518430
C8	C9	1.500458
C9	C10	1.511567
C9	H30	1.084143
C9	C13	1.470280
C10	C14	1.475935
C10	H31	1.084475
C11	H34	1.089172
C11	H33	1.091073
C11	H32	1.090611
C12	H36	1.086672
C12	H37	1.090981
C12	H35	1.091344
C13	H38	1.082705
C13	C15	1.327181
C16	C17	1.508714
C16	C18	1.463720
C16	H39	1.094091
C17	C19	1.391156
C17	C20	1.388299
C19	H40	1.082374
C19	C21	1.384077
C20	C22	1.385703
C20	H41	1.082312
C21	C23	1.391064
C22	H42	1.081425
C22	C23	1.378899
C24	C25	1.386686
C24	C26	1.387494
C25	C27	1.387693
C25	H43	1.082308
C26	H44	1.081742
C26	C28	1.384018
C27	H45	1.081732
C27	C29	1.385055
C28	C29	1.387931
C28	H46	1.081824
C29	H47	1.081241

Total SCF energy

	Value	Units
Total Energy	-2149.91461932	Eh
Nuclear Repulsion	2852.09551723	Eh
Electronic Energy	-5002.01013654	Eh
One Electron Energy	-8617.21493973	Eh
Two Electron Energy	3615.20480319	Eh
Potential Energy	-4293.45015093	Eh
Kinetic Energy	2143.53553161	Eh
Virial Ratio	2.00297597
Dispersion correction	-0.023534351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99334	-12.34123	-0.34788
y	-26.62236	25.64950	-0.97286
z	-3.07297	2.38464	-0.68833
μ [Debye]			3.15560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91461932	Eh
Final Single Point Energy	-2149.93815367
Nuclear Repulsion	2852.09551723	Eh
Dispersion correction	-0.023534351	Eh

Report data

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