Cyhalothrin_CONF141_gas

Title:	Cyhalothrin_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455716
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF141_gas
Cl	2.766443	-4.567853	-1.554972
F	5.375748	-1.720148	-1.167617
F	4.922417	-2.949822	-2.876831
F	5.685395	-3.849159	-1.080251
O	-0.996703	0.177888	-0.912856
O	-1.502715	-1.920610	-0.321488
O	-3.458197	3.451552	2.273254
N	-2.218251	2.207618	-3.227923
C	1.024361	-1.704391	1.493160
C	1.459789	-2.277247	0.175854
C	0.642712	-0.994093	0.215889
C	0.004578	-2.484012	2.288077
C	2.024750	-0.991357	2.373227
C	2.837550	-2.183160	-0.306709
C	-0.725373	-1.007487	-0.340120
C	3.472011	-3.081880	-1.049326
C	-2.329043	0.368593	-1.375802
C	4.874693	-2.898467	-1.545877
C	-3.225684	0.795109	-0.240825
C	-2.248735	1.399568	-2.412494
C	-2.910538	1.956852	0.456571
C	-4.310145	0.018816	0.125303
C	-3.700607	2.344156	1.527227
C	-5.096810	0.420013	1.198152
C	-4.800534	1.573203	1.898544
C	-2.512903	4.346267	1.838659
C	-1.280375	4.381226	2.469776
C	-2.804437	5.212172	0.795007
C	-0.328841	5.300221	2.050670
C	-1.844359	6.121622	0.380736
C	-0.605211	6.166933	1.004239
H	0.907194	-3.153773	-0.142197
H	1.188771	-0.079283	0.015300
H	0.522027	-3.165881	2.964541
H	-0.605216	-1.813389	2.895345
H	-0.664285	-3.072257	1.666878
H	2.712819	-0.351987	1.821245
H	1.503804	-0.356381	3.090840
H	2.619530	-1.711926	2.936397
H	3.388854	-1.286285	-0.055140
H	-2.715050	-0.545606	-1.837089
H	-2.054647	2.549788	0.158800
H	-4.535225	-0.894666	-0.408650
H	-5.948430	-0.177681	1.493759
H	-5.411347	1.887350	2.734583
H	-1.074095	3.697648	3.282955
H	-3.771737	5.170920	0.310921
H	0.634125	5.333103	2.542818
H	-2.066207	6.795838	-0.435507
H	0.140947	6.877926	0.676469

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	C16	1.720936
F2	C18	1.335130
F3	C18	1.332799
F4	C18	1.333364
O5	C15	1.344158
O5	C17	1.423312
O6	C15	1.199334
O7	C26	1.372213
O7	C23	1.357072
N8	C20	1.148390
C9	C13	1.511196
C9	C11	1.510497
C9	C10	1.501019
C9	C12	1.509854
C10	C14	1.462855
C10	H32	1.083889
C10	C11	1.521743
C11	H33	1.084110
C11	C15	1.476815
C12	H36	1.085955
C12	H34	1.091010
C12	H35	1.091035
C13	H39	1.090937
C13	H38	1.090664
C13	H37	1.089457
C14	C16	1.327297
C14	H40	1.082408
C16	C18	1.499240
C17	C20	1.464271
C17	H41	1.094325
C17	C19	1.507997
C19	C22	1.383017
C19	C21	1.391160
C21	H42	1.082954
C21	C23	1.385827
C22	C24	1.389534
C22	H43	1.081765
C23	C25	1.393587
C24	C25	1.381367
C24	H44	1.081609
C25	H45	1.082008
C26	C28	1.387081
C26	C27	1.385156
C27	H46	1.082169
C27	C29	1.387667
C28	H47	1.082456
C28	C30	1.385810
C29	H48	1.081940
C29	C31	1.386574
C30	H49	1.081682
C30	C31	1.387911
C31	H50	1.081525

Total SCF energy

	Value	Units
Total Energy	-1928.16521369	Eh
Nuclear Repulsion	3101.28405327	Eh
Electronic Energy	-5029.44926696	Eh
One Electron Energy	-8809.34484386	Eh
Two Electron Energy	3779.89557690	Eh
Potential Energy	-3849.86513423	Eh
Kinetic Energy	1921.69992054	Eh
Virial Ratio	2.00336436
Dispersion correction	-0.024532040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.63901	32.29496	-0.34406
y	28.06231	-27.76687	0.29543
z	29.10349	-27.29583	1.80766
μ [Debye]			4.73708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16521369	Eh
Final Single Point Energy	-1928.18974573
Nuclear Repulsion	3101.28405327	Eh
Dispersion correction	-0.024532040	Eh

Report data

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