Cyfluthrin_CONF151_gas

Title:	Cyfluthrin_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454901
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_CONF151_gas
Cl	-5.051127	3.636459	0.800942
Cl	-4.759824	5.812489	-1.070649
F	2.758894	-4.184831	-1.370598
O	1.084077	1.681198	-0.305878
O	-0.545918	0.960950	1.051882
O	1.033244	-3.712213	0.697168
N	4.209591	2.522921	0.379251
C	-2.234768	1.323627	-1.574777
C	-2.525006	2.438011	-0.612607
C	-1.090897	2.119351	-0.971113
C	-2.472553	1.527694	-3.051780
C	-2.513965	-0.088523	-1.120713
C	-3.100675	3.718770	-1.048345
C	-0.204381	1.523857	0.047580
C	-4.162838	4.303163	-0.507616
C	2.061563	1.042457	0.512614
C	2.310058	-0.365849	0.032904
C	3.261288	1.876991	0.428020
C	1.627744	-1.417604	0.634892
C	3.148829	-0.617748	-1.044809
C	1.771154	-2.709657	0.159234
C	3.308501	-1.909331	-1.520056
C	2.618131	-2.941687	-0.919393
C	1.649223	-4.706888	1.406094
C	2.925240	-4.586472	1.935682
C	0.902285	-5.858469	1.613759
C	3.451884	-5.637466	2.674264
C	1.440655	-6.894831	2.355888
C	2.718375	-6.792402	2.889187
H	-2.824137	2.109548	0.376475
H	-0.591659	2.796763	-1.655314
H	-1.883166	0.815103	-3.630512
H	-3.523854	1.365719	-3.294414
H	-2.205585	2.525989	-3.396600
H	-2.423092	-0.216709	-0.045391
H	-3.531572	-0.363983	-1.401710
H	-1.835239	-0.793916	-1.603577
H	-2.630280	4.241219	-1.872345
H	1.736477	1.030120	1.557208
H	0.957263	-1.241214	1.466162
H	3.691184	0.189790	-1.519713
H	3.960972	-2.118623	-2.356898
H	3.508745	-3.686484	1.790181
H	-0.091282	-5.932685	1.191962
H	4.447036	-5.542564	3.088047
H	0.856207	-7.791440	2.514526
H	3.135815	-7.605429	3.467083

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	1.716355
Cl2	C15	1.717982
F3	C23	1.329965
O4	C16	1.425973
O4	C14	1.345293
O5	C14	1.200889
O6	C21	1.356098
O6	C24	1.367986
N7	C18	1.148426
C8	C12	1.509401
C8	C11	1.509875
C8	C9	1.500620
C8	C10	1.518561
C9	C13	1.470240
C9	H30	1.084274
C9	C10	1.512197
C10	C14	1.475893
C10	H31	1.084554
C11	H34	1.089388
C11	H33	1.091027
C11	H32	1.090914
C12	H35	1.086741
C12	H36	1.091037
C12	H37	1.091515
C13	C15	1.327439
C13	H38	1.083144
C16	C17	1.508376
C16	C18	1.463880
C16	H39	1.094079
C17	C19	1.390730
C17	C20	1.388688
C19	H40	1.082436
C19	C21	1.384275
C20	C22	1.385475
C20	H41	1.082497
C21	C23	1.390915
C22	H42	1.081585
C22	C23	1.379553
C24	C25	1.386789
C24	C26	1.388229
C25	C27	1.388325
C25	H43	1.082417
C26	H44	1.081941
C26	C28	1.383707
C27	H45	1.081920
C27	C29	1.384957
C28	C29	1.388333
C28	H46	1.081967
C29	H47	1.081311

Total SCF energy

	Value	Units
Total Energy	-2149.91458314	Eh
Nuclear Repulsion	2854.02693090	Eh
Electronic Energy	-5003.94151404	Eh
One Electron Energy	-8621.05611178	Eh
Two Electron Energy	3617.11459774	Eh
Potential Energy	-4293.43767639	Eh
Kinetic Energy	2143.52309324	Eh
Virial Ratio	2.00298177
Dispersion correction	-0.023555631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33871	-12.68279	-0.34408
y	-26.46313	25.54590	-0.91724
z	-3.80933	3.05991	-0.74942
μ [Debye]			3.13513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91458314	Eh
Final Single Point Energy	-2149.93813877
Nuclear Repulsion	2854.0269309	Eh
Dispersion correction	-0.023555631	Eh

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