Cyfluthrin_CONF185_gas

Title:	Cyfluthrin_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454916
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_CONF185_gas
Cl	-4.028468	4.925961	1.270206
Cl	-3.813362	6.592986	-1.073353
F	2.332639	-4.617503	-1.309032
O	0.742304	1.352272	-0.533937
O	-0.823793	0.874601	0.995909
O	1.060785	-4.041897	1.042601
N	3.924350	2.116815	-0.070915
C	-2.798297	1.488399	-1.361914
C	-2.655538	2.724184	-0.524934
C	-1.414476	2.009890	-1.032539
C	-3.211950	1.601639	-2.810776
C	-3.339813	0.246337	-0.696594
C	-2.950115	4.066125	-1.043280
C	-0.519136	1.347758	-0.064217
C	-3.520802	5.054330	-0.364870
C	1.740202	0.722210	0.261614
C	1.932132	-0.713951	-0.154469
C	2.960249	1.508852	0.068355
C	1.444840	-1.733634	0.652985
C	2.558774	-1.023029	-1.355200
C	1.582410	-3.057776	0.269697
C	2.696341	-2.342943	-1.749924
C	2.204667	-3.346044	-0.940014
C	1.898043	-4.981258	1.584202
C	3.252277	-4.759789	1.787071
C	1.312489	-6.179911	1.965993
C	4.021901	-5.759915	2.364208
C	2.093134	-7.165011	2.546116
C	3.452160	-6.964085	2.744157
H	-2.854309	2.577685	0.530639
H	-0.894876	2.483479	-1.857733
H	-2.914787	0.705196	-3.356510
H	-4.295497	1.698027	-2.892536
H	-2.764504	2.452290	-3.323345
H	-2.946146	-0.652193	-1.174699
H	-3.106514	0.191135	0.363122
H	-4.425666	0.226997	-0.801009
H	-2.675364	4.286992	-2.067182
H	1.472899	0.771069	1.321424
H	0.942046	-1.510695	1.585807
H	2.951120	-0.237397	-1.988117
H	3.181204	-2.599332	-2.682128
H	3.713392	-3.820969	1.508479
H	0.254041	-6.333096	1.802615
H	5.078795	-5.587457	2.518435
H	1.634622	-8.100064	2.839334
H	4.059686	-7.738584	3.191618

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	1.716880
Cl2	C15	1.719012
F3	C23	1.330097
O4	C14	1.346064
O4	C16	1.423264
O5	C14	1.200234
O6	C24	1.369939
O6	C21	1.355717
N7	C18	1.148262
C8	C11	1.511004
C8	C12	1.509506
C8	C9	1.499360
C8	C10	1.515058
C9	C13	1.468422
C9	H30	1.084069
C9	C10	1.519248
C10	H31	1.084074
C10	C14	1.475703
C11	H34	1.089285
C11	H33	1.090894
C11	H32	1.090753
C12	H35	1.091290
C12	H37	1.091033
C12	H36	1.086496
C13	C15	1.327582
C13	H38	1.082888
C16	C18	1.464469
C16	H39	1.094091
C16	C17	1.507488
C17	C20	1.389232
C17	C19	1.388952
C19	C21	1.385347
C19	H40	1.082894
C20	C22	1.384523
C20	H41	1.082468
C21	C23	1.390576
C22	C23	1.379822
C22	H42	1.081588
C24	C26	1.387590
C24	C25	1.387139
C25	C27	1.387682
C25	H43	1.082416
C26	C28	1.384331
C26	H44	1.081883
C27	C29	1.385277
C27	H45	1.081921
C28	C29	1.388000
C28	H46	1.081912
C29	H47	1.081276

Total SCF energy

	Value	Units
Total Energy	-2149.91418422	Eh
Nuclear Repulsion	2827.39798527	Eh
Electronic Energy	-4977.31216948	Eh
One Electron Energy	-8567.84776003	Eh
Two Electron Energy	3590.53559055	Eh
Potential Energy	-4293.43933956	Eh
Kinetic Energy	2143.52515535	Eh
Virial Ratio	2.00298062
Dispersion correction	-0.022953622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45170	-6.08344	-0.63173
y	-30.23164	29.19624	-1.03540
z	-4.04557	3.28375	-0.76182
μ [Debye]			3.64065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91418422	Eh
Final Single Point Energy	-2149.93713784
Nuclear Repulsion	2827.39798527	Eh
Dispersion correction	-0.022953622	Eh

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