Cyfluthrin_beta_CONF93_gas

Title:	Cyfluthrin_beta_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455462
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_CONF93_gas
Cl	-2.296578	-0.715097	-2.525809
Cl	-4.484016	0.881228	-3.509238
F	3.997260	-3.382007	-0.587291
O	0.998443	1.935971	-0.038076
O	0.967421	4.167596	-0.130729
O	1.931591	-2.877896	1.006018
N	3.016461	2.749788	2.553249
C	-1.948334	2.283239	0.824592
C	-1.800274	1.699845	-0.552367
C	-1.095355	2.997712	-0.204760
C	-1.323408	1.536909	1.979555
C	-3.228487	2.984504	1.215830
C	-2.889355	1.723787	-1.535834
C	0.376220	3.126140	-0.120533
C	-3.177134	0.759014	-2.401091
C	2.404100	1.931255	0.143873
C	2.868725	0.510158	-0.045738
C	2.737591	2.409900	1.492334
C	2.194869	-0.510767	0.614521
C	3.936221	0.215134	-0.874096
C	2.555337	-1.831528	0.420276
C	4.332183	-1.105944	-1.044402
C	3.640226	-2.112477	-0.410015
C	0.636732	-2.713318	1.430845
C	0.354449	-2.937405	2.767415
C	-0.368306	-2.361409	0.538698
C	-0.953351	-2.812620	3.215696
C	-1.667860	-2.229225	1.000733
C	-1.964563	-2.452508	2.338712
H	-1.160109	0.827206	-0.601825
H	-1.537488	3.906582	-0.597457
H	-2.074036	0.902680	2.453076
H	-0.509030	0.883906	1.679252
H	-0.946286	2.227706	2.735466
H	-3.636793	3.611566	0.424250
H	-3.993610	2.257754	1.493192
H	-3.053645	3.629719	2.077617
H	-3.524279	2.600451	-1.573483
H	2.894015	2.593429	-0.576876
H	1.374523	-0.279453	1.280853
H	4.465032	1.002768	-1.394603
H	5.164789	-1.358365	-1.686703
H	1.151930	-3.211509	3.445228
H	-0.139922	-2.191893	-0.506003
H	-1.176820	-2.992623	4.258723
H	-2.450731	-1.955285	0.306061
H	-2.981770	-2.353607	2.692882

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	1.721609
Cl2	C15	1.717809
F3	C23	1.330641
O4	C16	1.417392
O4	C14	1.345534
O5	C14	1.197603
O6	C21	1.351680
O6	C24	1.372670
N7	C18	1.148405
C8	C11	1.510457
C8	C12	1.511169
C8	C9	1.502760
C8	C10	1.515787
C9	C10	1.517300
C9	C13	1.467610
C9	H30	1.083400
C10	H31	1.084314
C10	C14	1.479568
C11	H33	1.086189
C11	H34	1.091248
C11	H32	1.090830
C12	H35	1.089275
C12	H37	1.090664
C12	H36	1.091104
C13	H38	1.083091
C13	C15	1.327506
C16	C17	1.507098
C16	C18	1.469239
C16	H39	1.094518
C17	C19	1.390076
C17	C20	1.383027
C19	H40	1.081884
C19	C21	1.382779
C20	H41	1.082098
C20	C22	1.389618
C21	C23	1.394740
C22	H42	1.081434
C22	C23	1.376358
C24	C26	1.389197
C24	C25	1.384311
C25	H43	1.081915
C25	C27	1.388117
C26	H44	1.082726
C26	C28	1.385565
C27	C29	1.386121
C27	H45	1.081779
C28	C29	1.388552
C28	H46	1.081896
C29	H47	1.081632

Total SCF energy

	Value	Units
Total Energy	-2149.90955600	Eh
Nuclear Repulsion	3080.86269327	Eh
Electronic Energy	-5230.77224927	Eh
One Electron Energy	-9074.28566776	Eh
Two Electron Energy	3843.51341849	Eh
Potential Energy	-4293.43494053	Eh
Kinetic Energy	2143.52538453	Eh
Virial Ratio	2.00297835
Dispersion correction	-0.028994708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77213	4.65451	-1.11762
y	10.75368	-11.07394	-0.32025
z	24.52585	-24.87990	-0.35405
μ [Debye]			3.08909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.909556	Eh
Final Single Point Energy	-2149.93855071
Nuclear Repulsion	3080.86269327	Eh
Dispersion correction	-0.028994708	Eh

Report data

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