Cyfluthrin_beta_CONF103_gas

Title:	Cyfluthrin_beta_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455331
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_beta_CONF103_gas
Cl	-2.967130	-0.823796	-1.092487
Cl	-4.397204	0.475593	-3.229637
F	3.603089	-2.956821	-1.734805
O	0.871973	2.073160	0.631826
O	1.555168	3.442343	-1.000420
O	2.109552	-3.151114	0.440137
N	2.318764	1.544471	3.552233
C	-1.881318	3.313615	0.335492
C	-1.821073	2.066843	-0.499643
C	-0.767681	3.151730	-0.676956
C	-1.641752	3.189930	1.822034
C	-2.900038	4.382966	0.010586
C	-2.760247	1.817386	-1.599829
C	0.663783	2.924606	-0.386628
C	-3.293515	0.646004	-1.924328
C	2.224176	1.749355	0.949341
C	2.636731	0.478606	0.255245
C	2.271932	1.630895	2.407911
C	2.175702	-0.748338	0.721429
C	3.419657	0.542542	-0.886081
C	2.490314	-1.916064	0.046845
C	3.754068	-0.624708	-1.558053
C	3.288743	-1.834189	-1.093543
C	0.985436	-3.298587	1.211269
C	1.102531	-4.017108	2.389444
C	-0.241226	-2.789985	0.804974
C	-0.024409	-4.231865	3.169395
C	-1.355904	-3.000242	1.601117
C	-1.253522	-3.720505	2.782984
H	-1.484520	1.183849	0.030639
H	-0.876104	3.765178	-1.564215
H	-2.602400	3.100427	2.331188
H	-1.045398	2.325966	2.099097
H	-1.146744	4.080804	2.211856
H	-3.021288	4.556371	-1.057942
H	-3.876747	4.117029	0.417344
H	-2.600643	5.332178	0.456780
H	-3.054711	2.658340	-2.215404
H	2.889685	2.566063	0.655817
H	1.575423	-0.799102	1.622050
H	3.763151	1.496697	-1.262111
H	4.367309	-0.598866	-2.448575
H	2.067370	-4.407128	2.685227
H	-0.327368	-2.237943	-0.122804
H	0.064462	-4.796324	4.088061
H	-2.313480	-2.601472	1.293290
H	-2.128504	-3.883146	3.397368

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	1.720116
Cl2	C15	1.717848
F3	C23	1.330539
O4	C16	1.426225
O4	C14	1.343708
O5	C14	1.199733
O6	C24	1.371142
O6	C21	1.350928
N7	C18	1.148536
C8	C11	1.510793
C8	C12	1.512239
C8	C10	1.513752
C8	C9	1.501839
C9	C13	1.467885
C9	H30	1.083580
C9	C10	1.522516
C10	H31	1.084114
C10	C14	1.478163
C11	H33	1.085742
C11	H34	1.091169
C11	H32	1.090914
C12	H35	1.089276
C12	H37	1.090747
C12	H36	1.090933
C13	C15	1.327332
C13	H38	1.082980
C16	C17	1.505581
C16	C18	1.464152
C16	H39	1.093650
C17	C20	1.385527
C17	C19	1.391139
C19	C21	1.384785
C19	H40	1.083527
C20	C22	1.387750
C20	H41	1.081572
C21	C23	1.394517
C22	H42	1.081555
C22	C23	1.376641
C24	C26	1.388687
C24	C25	1.384948
C25	H43	1.081905
C25	C27	1.387241
C26	H44	1.083025
C26	C28	1.385842
C27	H45	1.081878
C27	C29	1.386189
C28	C29	1.387829
C28	H46	1.082001
C29	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2149.91124641	Eh
Nuclear Repulsion	3031.18184239	Eh
Electronic Energy	-5181.09308880	Eh
One Electron Energy	-8975.21227475	Eh
Two Electron Energy	3794.11918595	Eh
Potential Energy	-4293.43119877	Eh
Kinetic Energy	2143.51995236	Eh
Virial Ratio	2.00298168
Dispersion correction	-0.025979164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13952	1.24135	-0.89817
y	18.02211	-17.36071	0.66140
z	19.38538	-19.62572	-0.24034
μ [Debye]			2.90024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91124641	Eh
Final Single Point Energy	-2149.93722557
Nuclear Repulsion	3031.18184239	Eh
Dispersion correction	-0.025979164	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License