Cyfluthrin_CONF92_gas

Title:	Cyfluthrin_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455017
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_CONF92_gas
Cl	-5.558414	2.642911	-1.295169
Cl	-5.323239	5.459293	-0.711028
F	4.315109	-2.659415	-1.791868
O	0.525380	1.592289	0.881015
O	-1.071157	0.239733	0.090895
O	2.442211	-3.862207	-0.304844
N	2.573697	1.478939	3.475404
C	-1.278019	2.540978	-2.059736
C	-2.426700	2.618484	-1.096645
C	-1.012382	2.545798	-0.565762
C	-0.856719	3.779970	-2.813121
C	-1.108909	1.275141	-2.863414
C	-3.192346	3.858190	-0.899298
C	-0.569078	1.327192	0.140553
C	-4.513894	3.964205	-0.963000
C	1.108990	0.486293	1.552212
C	1.958832	-0.355129	0.630879
C	1.924799	1.061570	2.624860
C	1.786138	-1.728948	0.598542
C	2.919994	0.243882	-0.174772
C	2.588918	-2.519077	-0.213146
C	3.707924	-0.533699	-1.005056
C	3.545760	-1.906011	-1.010582
C	2.413113	-4.616445	0.836660
C	1.664492	-5.783447	0.791129
C	3.124585	-4.276400	1.979910
C	1.631391	-6.615876	1.898028
C	3.073254	-5.115591	3.082925
C	2.330128	-6.285666	3.050159
H	-2.992959	1.699361	-0.995624
H	-0.586675	3.464599	-0.177453
H	-0.899473	4.685432	-2.209328
H	0.168324	3.675271	-3.171234
H	-1.499294	3.932612	-3.681136
H	-0.056641	1.102805	-3.096927
H	-1.487971	0.391747	-2.356297
H	-1.645500	1.371055	-3.808410
H	-2.646934	4.768020	-0.680668
H	0.337292	-0.138415	2.013810
H	1.022226	-2.199868	1.205411
H	3.063024	1.316413	-0.155157
H	4.463311	-0.085586	-1.636226
H	1.119970	-6.033896	-0.109571
H	3.721285	-3.374165	2.016825
H	1.048753	-7.526626	1.858814
H	3.628317	-4.849779	3.972723
H	2.297656	-6.935362	3.913926

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	1.716734
Cl2	C15	1.718667
F3	C23	1.330385
O4	C14	1.347738
O4	C16	1.419272
O5	C14	1.198798
O6	C24	1.368486
O6	C21	1.354227
N7	C18	1.148343
C8	C10	1.517414
C8	C12	1.508920
C8	C9	1.501006
C8	C11	1.510028
C9	C10	1.512420
C9	C13	1.470385
C9	H30	1.084270
C10	H31	1.084530
C10	C14	1.476618
C11	H32	1.089153
C11	H33	1.090835
C11	H34	1.090712
C12	H35	1.091557
C12	H37	1.090939
C12	H36	1.086849
C13	H38	1.083081
C13	C15	1.327323
C16	C18	1.465286
C16	C17	1.509661
C16	H39	1.094920
C17	C19	1.385008
C17	C20	1.389863
C19	C21	1.388379
C19	H40	1.083336
C20	H41	1.082204
C20	C22	1.383777
C21	C23	1.388273
C22	C23	1.381871
C22	H42	1.081568
C24	C26	1.388828
C24	C25	1.387228
C25	H43	1.081892
C25	C27	1.385373
C26	C28	1.386910
C26	H44	1.082332
C27	H45	1.081883
C27	C29	1.387328
C28	H46	1.081893
C28	C29	1.386501
C29	H47	1.081320

Total SCF energy

	Value	Units
Total Energy	-2149.91336622	Eh
Nuclear Repulsion	2847.74908373	Eh
Electronic Energy	-4997.66244995	Eh
One Electron Energy	-8608.49194196	Eh
Two Electron Energy	3610.82949201	Eh
Potential Energy	-4293.44004693	Eh
Kinetic Energy	2143.52668070	Eh
Virial Ratio	2.00297952
Dispersion correction	-0.023495280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21323	-19.22188	-0.00865
y	-13.72291	13.74235	0.01944
z	-1.94830	1.12327	-0.82503
μ [Debye]			2.09776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91336622	Eh
Final Single Point Energy	-2149.9368615
Nuclear Repulsion	2847.74908373	Eh
Dispersion correction	-0.023495280	Eh

Report data

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