Cyhalothrin_CONF143_gas

Title:	Cyhalothrin_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455717
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_CONF143_gas
Cl	4.432050	-2.869369	1.274268
F	3.877552	-5.497547	-1.523992
F	4.310878	-5.759855	0.568060
F	5.737100	-4.779809	-0.706190
O	-1.459092	-1.201522	-0.593758
O	0.046540	-0.346167	0.823241
O	-1.992503	4.035344	1.370786
N	-4.644171	-2.038084	-0.337479
C	1.915670	-0.742563	-1.689593
C	2.190578	-1.762912	-0.620535
C	0.773821	-1.550682	-1.111922
C	2.091113	0.711668	-1.325432
C	2.281844	-1.040329	-3.124339
C	2.850926	-3.040190	-0.898679
C	-0.205919	-0.959335	-0.176737
C	3.797484	-3.596624	-0.152003
C	-2.506742	-0.630867	0.186937
C	4.433619	-4.918485	-0.457967
C	-2.708649	0.827834	-0.143228
C	-3.698255	-1.425556	-0.117015
C	-2.308479	1.791649	0.769906
C	-3.255197	1.203936	-1.364278
C	-2.454496	3.136239	0.461097
C	-3.395450	2.549339	-1.661787
C	-2.996323	3.521919	-0.758380
C	-2.714133	5.162745	1.644177
C	-4.099476	5.148463	1.748335
C	-2.000931	6.329509	1.876122
C	-4.766135	6.317827	2.079864
C	-2.680674	7.488534	2.216450
C	-4.064107	7.490765	2.314544
H	2.390601	-1.341946	0.357921
H	0.361933	-2.304372	-1.774113
H	1.438062	1.342041	-1.931407
H	1.880473	0.918553	-0.279509
H	3.120407	1.014071	-1.523416
H	3.340365	-0.840591	-3.296866
H	2.088642	-2.072395	-3.414955
H	1.708704	-0.402597	-3.798446
H	2.533989	-3.587849	-1.777451
H	-2.292808	-0.744928	1.254293
H	-1.867247	1.509715	1.716975
H	-3.579168	0.455418	-2.076250
H	-3.819809	2.848608	-2.610618
H	-3.106545	4.570758	-1.001832
H	-4.655534	4.234878	1.581094
H	-0.921912	6.320259	1.796471
H	-5.844778	6.305165	2.163139
H	-2.122100	8.396639	2.400488
H	-4.591095	8.397872	2.576867

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	1.722156
F2	C18	1.334516
F3	C18	1.332554
F4	C18	1.334132
O5	C15	1.342760
O5	C17	1.425729
O6	C15	1.199861
O7	C26	1.366208
O7	C23	1.359912
N8	C20	1.148282
C9	C13	1.510379
C9	C12	1.509365
C9	C11	1.513466
C9	C10	1.503187
C10	H32	1.083789
C10	C11	1.514498
C10	C14	1.464535
C11	H33	1.084526
C11	C15	1.477888
C12	H36	1.090913
C12	H35	1.086796
C12	H34	1.091353
C13	H37	1.090930
C13	H39	1.090693
C13	H38	1.089470
C14	H40	1.082876
C14	C16	1.327824
C16	C18	1.498532
C17	C20	1.464111
C17	H41	1.094544
C17	C19	1.509167
C19	C22	1.389651
C19	C21	1.386683
C21	H42	1.082179
C21	C23	1.387302
C22	C24	1.385024
C22	H43	1.082654
C23	C25	1.389046
C24	C25	1.386131
C24	H44	1.081630
C25	H45	1.082350
C26	C28	1.387009
C26	C27	1.389326
C27	C29	1.386275
C27	H46	1.082501
C28	C30	1.386078
C28	H47	1.081994
C29	C31	1.386976
C29	H48	1.081927
C30	C31	1.386908
C30	H49	1.081910
C31	H50	1.081375

Total SCF energy

	Value	Units
Total Energy	-1928.16556003	Eh
Nuclear Repulsion	3022.36826352	Eh
Electronic Energy	-4950.53382355	Eh
One Electron Energy	-8651.45628784	Eh
Two Electron Energy	3700.92246429	Eh
Potential Energy	-3849.85508899	Eh
Kinetic Energy	1921.68952895	Eh
Virial Ratio	2.00336997
Dispersion correction	-0.024057251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17482	32.20574	0.03092
y	50.83634	-48.92040	1.91594
z	-9.83550	8.92093	-0.91457
μ [Debye]			5.39690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16556003	Eh
Final Single Point Energy	-1928.18961728
Nuclear Repulsion	3022.36826352	Eh
Dispersion correction	-0.024057251	Eh

Report data

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