Cyhalothrin_gamma_CONF218_gas

Title:	Cyhalothrin_gamma_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456159
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_gamma_CONF218_gas
Cl	-3.310547	4.387357	-2.418839
F	-4.312517	2.016090	-3.978894
F	-5.218526	2.108924	-2.033170
F	-3.813121	0.541955	-2.491142
O	0.838855	1.358422	1.690900
O	-0.220541	0.308434	0.028076
O	2.926882	-4.036187	0.485532
N	1.628749	0.663593	4.819245
C	0.675874	2.891650	-1.544097
C	-0.760333	3.115907	-1.164878
C	0.238810	2.667060	-0.110633
C	1.063935	1.735913	-2.433233
C	1.512113	4.127349	-1.778047
C	-1.845515	2.256013	-1.649679
C	0.229748	1.319739	0.491667
C	-2.967745	2.710704	-2.194564
C	1.049574	0.109453	2.332403
C	-4.083207	1.833657	-2.677345
C	2.179152	-0.666451	1.695852
C	1.368402	0.435451	3.724384
C	1.998097	-2.005494	1.393028
C	3.386368	-0.034855	1.425009
C	3.044321	-2.727835	0.829699
C	4.410980	-0.758595	0.838052
C	4.250580	-2.103454	0.545455
C	2.134254	-4.864581	1.232896
C	1.256026	-5.697207	0.558284
C	2.236883	-4.913921	2.617694
C	0.473962	-6.588572	1.278434
C	1.440997	-5.800418	3.325228
C	0.557384	-6.640029	2.661323
H	-1.040383	4.156899	-1.053883
H	0.533548	3.443207	0.585782
H	0.960424	2.032971	-3.477689
H	2.108211	1.467251	-2.267349
H	0.470028	0.839203	-2.284210
H	2.566344	3.922986	-1.584667
H	1.420296	4.460297	-2.812803
H	1.210040	4.955269	-1.135854
H	-1.734786	1.184391	-1.558556
H	0.134154	-0.491576	2.325948
H	1.044709	-2.481789	1.585544
H	3.529742	1.009100	1.671644
H	5.354283	-0.276067	0.620207
H	5.052897	-2.674874	0.097973
H	1.192378	-5.646872	-0.520678
H	2.933364	-4.269815	3.139550
H	-0.209886	-7.240695	0.751529
H	1.519785	-5.838395	4.403640
H	-0.058916	-7.331677	3.219363

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	1.725972
F2	C18	1.334127
F3	C18	1.334047
F4	C18	1.332709
O5	C17	1.419807
O5	C15	1.345610
O6	C15	1.200173
O7	C26	1.368594
O7	C23	1.357950
N8	C20	1.148281
C9	C12	1.508934
C9	C11	1.515350
C9	C10	1.502261
C9	C13	1.510291
C10	C14	1.466993
C10	C11	1.520258
C10	H32	1.083703
C11	H33	1.083637
C11	C15	1.475846
C12	H35	1.090967
C12	H34	1.090801
C12	H36	1.085828
C13	H37	1.091129
C13	H39	1.090464
C13	H38	1.090873
C14	C16	1.327797
C14	H40	1.081174
C16	C18	1.498848
C17	H41	1.095112
C17	C19	1.511016
C17	C20	1.464765
C19	C22	1.389115
C19	C21	1.384745
C21	C23	1.390576
C21	H42	1.082990
C22	C24	1.384972
C22	H43	1.082232
C23	C25	1.387698
C24	H44	1.081716
C24	C25	1.385636
C25	H45	1.081884
C26	C28	1.389472
C26	C27	1.385515
C27	H46	1.082009
C27	C29	1.387361
C28	H47	1.082724
C28	C30	1.385610
C29	C31	1.386358
C29	H48	1.081916
C30	H49	1.081953
C30	C31	1.387980
C31	H50	1.081486

Total SCF energy

	Value	Units
Total Energy	-1928.16367918	Eh
Nuclear Repulsion	3097.69031710	Eh
Electronic Energy	-5025.85399627	Eh
One Electron Energy	-8802.20183833	Eh
Two Electron Energy	3776.34784205	Eh
Potential Energy	-3849.84689069	Eh
Kinetic Energy	1921.68321151	Eh
Virial Ratio	2.00337229
Dispersion correction	-0.024794869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.50398	-40.29264	1.21134
y	-17.60562	17.52675	-0.07886
z	12.96522	-13.62552	-0.66030
μ [Debye]			3.51243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16367918	Eh
Final Single Point Energy	-1928.18847404
Nuclear Repulsion	3097.6903171	Eh
Dispersion correction	-0.024794869	Eh

Report data

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