Cyfluthrin_CONF6_gas

Title:	Cyfluthrin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455004
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_CONF6_gas
Cl	-2.231058	-0.642972	-2.364433
Cl	-4.664069	-0.961108	-0.847206
F	3.650481	-2.946097	-1.546473
O	1.113629	2.009654	1.330025
O	1.057038	2.430357	-0.862924
O	2.012957	-3.044129	0.550335
N	3.839164	3.908612	0.536667
C	-1.843282	3.436169	-0.261883
C	-1.899585	2.027926	-0.762911
C	-0.979687	2.381130	0.398320
C	-2.969399	3.977269	0.588431
C	-1.237483	4.484060	-1.164081
C	-3.049589	1.145690	-0.528089
C	0.476655	2.290168	0.175231
C	-3.278567	0.006103	-1.168743
C	2.511423	1.772026	1.248361
C	2.847337	0.531789	0.451832
C	3.235595	2.969636	0.807430
C	2.270039	-0.662968	0.870137
C	3.694688	0.545261	-0.642339
C	2.523284	-1.843306	0.190942
C	3.975769	-0.637251	-1.310577
C	3.390692	-1.813103	-0.898161
C	0.778910	-3.090305	1.146206
C	0.662921	-3.790338	2.335987
C	-0.330864	-2.498819	0.556288
C	-0.580807	-3.902599	2.940910
C	-1.565695	-2.613093	1.174605
C	-1.695648	-3.311355	2.367253
H	-1.370728	1.858526	-1.694273
H	-1.303382	2.066171	1.383557
H	-2.630867	4.853442	1.142439
H	-3.809510	4.284894	-0.036455
H	-3.341332	3.261900	1.321688
H	-0.791491	5.288406	-0.577234
H	-0.471240	4.088530	-1.824837
H	-2.021002	4.922220	-1.784316
H	-3.778753	1.432395	0.219272
H	2.802878	1.611195	2.289971
H	1.606651	-0.678626	1.726778
H	4.134241	1.469332	-0.991042
H	4.633979	-0.645723	-2.168726
H	1.539345	-4.247972	2.775541
H	-0.239141	-1.964187	-0.380732
H	-0.673481	-4.451785	3.868470
H	-2.435109	-2.165427	0.712071
H	-2.663428	-3.399333	2.842064

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	1.717046
Cl2	C15	1.720029
F3	C23	1.330967
O4	C16	1.420199
O4	C14	1.348322
O5	C14	1.197607
O6	C21	1.353356
O6	C24	1.371155
N7	C18	1.148601
C8	C12	1.509645
C8	C9	1.495777
C8	C10	1.514850
C8	C11	1.511278
C9	H30	1.084353
C9	C10	1.522965
C9	C13	1.468329
C10	H31	1.083822
C10	C14	1.476135
C11	H33	1.091285
C11	H32	1.090508
C11	H34	1.089841
C12	H36	1.086357
C12	H35	1.090995
C12	H37	1.091136
C13	C15	1.327225
C13	H38	1.082787
C16	C17	1.511782
C16	H39	1.093510
C16	C18	1.467350
C17	C20	1.383978
C17	C19	1.391293
C19	H40	1.083588
C19	C21	1.385149
C20	H41	1.081068
C20	C22	1.387041
C21	C23	1.392643
C22	H42	1.081541
C22	C23	1.376601
C24	C26	1.389049
C24	C25	1.385308
C25	H43	1.082015
C25	C27	1.387586
C26	H44	1.082705
C26	C28	1.385706
C27	H45	1.081925
C27	C29	1.386190
C28	H46	1.081769
C28	C29	1.388116
C29	H47	1.081565

Total SCF energy

	Value	Units
Total Energy	-2149.91117628	Eh
Nuclear Repulsion	3079.33122033	Eh
Electronic Energy	-5229.24239662	Eh
One Electron Energy	-9071.86522402	Eh
Two Electron Energy	3842.62282740	Eh
Potential Energy	-4293.44349478	Eh
Kinetic Energy	2143.53231850	Eh
Virial Ratio	2.00297586
Dispersion correction	-0.027204966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74161	3.28973	-1.45188
y	21.45758	-21.40799	0.04959
z	14.29421	-13.14820	1.14601
μ [Debye]			4.70320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91117628	Eh
Final Single Point Energy	-2149.93838125
Nuclear Repulsion	3079.33122033	Eh
Dispersion correction	-0.027204966	Eh

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