Cyfluthrin_beta_CONF340_gas

Title:	Cyfluthrin_beta_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455420
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_beta_CONF340_gas
Cl	-2.066187	4.053008	2.455900
Cl	-4.813528	4.856058	2.080432
F	3.982299	-2.985582	-2.070505
O	0.294160	1.034063	1.007444
O	0.778725	2.600394	-0.516507
O	2.287775	-3.785256	-0.092279
N	1.861426	0.180393	3.792609
C	-2.180042	2.102437	-1.430425
C	-2.114597	3.312726	-0.561056
C	-1.502182	2.021321	-0.071272
C	-1.375853	2.077294	-2.706425
C	-3.489181	1.355675	-1.530867
C	-3.321793	3.859746	0.096940
C	-0.036327	1.947500	0.077253
C	-3.388351	4.208289	1.374832
C	1.681706	0.864492	1.277626
C	2.302236	-0.171998	0.375887
C	1.767700	0.478712	2.687850
C	1.985039	-1.517859	0.533500
C	3.166551	0.218482	-0.635255
C	2.546530	-2.469735	-0.295782
C	3.737345	-0.729789	-1.472476
C	3.431816	-2.060515	-1.289806
C	1.634223	-4.498191	-1.060495
C	1.752988	-5.879320	-0.989697
C	0.858256	-3.906039	-2.046495
C	1.092907	-6.668605	-1.915414
C	0.208324	-4.711853	-2.970852
C	0.320869	-6.091185	-2.914221
H	-1.386623	4.060572	-0.866807
H	-2.055739	1.477752	0.685146
H	-1.972767	2.491620	-3.520455
H	-0.456976	2.653773	-2.642649
H	-1.113302	1.054206	-2.979781
H	-4.120258	1.789328	-2.309119
H	-3.313482	0.311669	-1.793336
H	-4.053548	1.371709	-0.598267
H	-4.207703	4.014603	-0.508052
H	2.211695	1.814580	1.160137
H	1.314238	-1.846583	1.318277
H	3.398230	1.265200	-0.778265
H	4.423468	-0.441505	-2.257175
H	2.361272	-6.323349	-0.212964
H	0.746954	-2.830690	-2.100053
H	1.189767	-7.744667	-1.858401
H	-0.393843	-4.248385	-3.741126
H	-0.188594	-6.711283	-3.638938

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	1.714916
Cl2	C15	1.717150
F3	C23	1.329764
O4	C14	1.344933
O4	C16	1.423740
O5	C14	1.201304
O6	C21	1.356084
O6	C24	1.368521
N7	C18	1.148160
C8	C10	1.520977
C8	C9	1.491605
C8	C11	1.508485
C8	C12	1.510492
C9	C10	1.510850
C9	C13	1.479700
C9	H30	1.087522
C10	H31	1.083541
C10	C14	1.475208
C11	H33	1.086614
C11	H32	1.091154
C11	H34	1.091039
C12	H36	1.090738
C12	H37	1.090188
C12	H35	1.091783
C13	C15	1.326243
C13	H38	1.083897
C16	C17	1.507482
C16	C18	1.464566
C16	H39	1.094239
C17	C19	1.391689
C17	C20	1.386334
C19	H40	1.083471
C19	C21	1.381683
C20	H41	1.081548
C20	C22	1.387791
C21	C23	1.392579
C22	H42	1.081492
C22	C23	1.377515
C24	C25	1.388033
C24	C26	1.387431
C25	H43	1.081890
C25	C27	1.384063
C26	H44	1.082420
C26	C28	1.387870
C27	C29	1.388190
C27	H45	1.081916
C28	C29	1.385074
C28	H46	1.082003
C29	H47	1.081337

Total SCF energy

	Value	Units
Total Energy	-2149.91262157	Eh
Nuclear Repulsion	2913.73012771	Eh
Electronic Energy	-5063.64274928	Eh
One Electron Energy	-8740.60726573	Eh
Two Electron Energy	3676.96451646	Eh
Potential Energy	-4293.44595218	Eh
Kinetic Energy	2143.53333061	Eh
Virial Ratio	2.00297606
Dispersion correction	-0.024353506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93940	1.18396	-0.75544
y	-18.26974	18.40551	0.13577
z	-28.16763	26.19161	-1.97602
μ [Debye]			5.38825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91262157	Eh
Final Single Point Energy	-2149.93697508
Nuclear Repulsion	2913.73012771	Eh
Dispersion correction	-0.024353506	Eh

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