Cyfluthrin_CONF266_gas

Title:	Cyfluthrin_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454943
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_CONF266_gas
Cl	-2.888972	3.089390	-2.536248
Cl	-5.378896	4.224856	-1.617874
F	4.552453	-1.872832	2.546104
O	-0.071430	0.603074	-0.840317
O	0.848763	2.602969	-0.438042
O	2.377277	-3.253651	1.924603
N	0.537292	-1.677343	-3.163922
C	-1.531930	2.857719	1.590712
C	-1.853979	3.592639	0.333151
C	-1.401413	2.154773	0.248322
C	-2.669635	2.369258	2.455572
C	-0.310858	3.262584	2.379429
C	-3.243944	3.950071	-0.026676
C	-0.090435	1.858409	-0.358425
C	-3.767287	3.776033	-1.232886
C	1.154975	0.156951	-1.408213
C	2.083715	-0.391755	-0.354958
C	0.790604	-0.868574	-2.388805
C	1.778981	-1.594893	0.272224
C	3.213376	0.320343	0.016908
C	2.615279	-2.105825	1.250628
C	4.049782	-0.177181	1.005366
C	3.750247	-1.380665	1.605901
C	1.816434	-4.324641	1.280842
C	0.901202	-5.078204	1.999427
C	2.173227	-4.686138	-0.011735
C	0.336336	-6.201668	1.415961
C	1.589951	-5.804617	-0.586503
C	0.672676	-6.567124	0.121190
H	-1.103407	4.312589	0.015153
H	-2.166555	1.415721	0.041578
H	-2.351071	1.518822	3.059862
H	-2.996833	3.154786	3.139685
H	-3.535103	2.054071	1.872160
H	0.095487	2.413126	2.930833
H	0.482418	3.669651	1.757979
H	-0.587306	4.026024	3.108726
H	-3.871034	4.408579	0.729125
H	1.647591	0.972660	-1.946163
H	0.893111	-2.150694	-0.012622
H	3.441622	1.267068	-0.453156
H	4.938248	0.360815	1.307164
H	0.641368	-4.783895	3.007870
H	2.894681	-4.105302	-0.571856
H	-0.376454	-6.789912	1.978475
H	1.861631	-6.080464	-1.596753
H	0.223674	-7.439274	-0.333912

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	1.715129
Cl2	C15	1.716666
F3	C23	1.330317
O4	C14	1.344785
O4	C16	1.423236
O5	C14	1.201167
O6	C24	1.369669
O6	C21	1.352180
N7	C18	1.148512
C8	C9	1.491738
C8	C12	1.508975
C8	C11	1.510281
C8	C10	1.520914
C9	C13	1.479607
C9	H30	1.087570
C9	C10	1.509792
C10	C14	1.474665
C10	H31	1.083690
C11	H32	1.090821
C11	H34	1.090297
C11	H33	1.091844
C12	H37	1.091393
C12	H36	1.086826
C12	H35	1.091211
C13	C15	1.326318
C13	H38	1.083839
C16	C17	1.507641
C16	H39	1.094277
C16	C18	1.464933
C17	C20	1.386182
C17	C19	1.390597
C19	C21	1.384818
C19	H40	1.083890
C20	C22	1.387139
C20	H41	1.081362
C21	C23	1.392921
C22	C23	1.377947
C22	H42	1.081616
C24	C25	1.386316
C24	C26	1.388790
C25	H43	1.082169
C25	C27	1.386246
C26	H44	1.082406
C26	C28	1.386205
C27	H45	1.081907
C27	C29	1.386764
C28	C29	1.386953
C28	H46	1.081900
C29	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-2149.91294775	Eh
Nuclear Repulsion	2919.67180433	Eh
Electronic Energy	-5069.58475207	Eh
One Electron Energy	-8752.78503024	Eh
Two Electron Energy	3683.20027816	Eh
Potential Energy	-4293.44579435	Eh
Kinetic Energy	2143.53284661	Eh
Virial Ratio	2.00297644
Dispersion correction	-0.024535858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16573	-7.40104	-0.23531
y	-10.33871	10.94664	0.60793
z	20.10681	-18.91273	1.19407
μ [Debye]			3.45793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91294775	Eh
Final Single Point Energy	-2149.93748361
Nuclear Repulsion	2919.67180433	Eh
Dispersion correction	-0.024535858	Eh

Report data

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