Cyhalothrin_gamma_CONF65_gas

Title:	Cyhalothrin_gamma_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456272
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_CONF65_gas
Cl	-2.079273	1.452712	2.931214
F	-2.622804	-1.147429	1.439219
F	-3.442350	-0.193733	-0.309349
F	-4.381324	0.071118	1.610341
O	2.482607	2.012168	-0.013910
O	0.645311	1.050572	-0.847535
O	1.648589	-3.732048	0.047582
N	3.218026	0.616023	-3.042522
C	-0.464574	3.979591	-0.546920
C	-1.010471	3.128703	0.554714
C	0.489296	3.151256	0.291539
C	-0.722412	3.641054	-1.994816
C	-0.416681	5.468049	-0.291753
C	-1.817495	1.925538	0.298793
C	1.160518	1.955692	-0.254480
C	-2.345352	1.169274	1.252339
C	3.274478	0.911306	-0.445977
C	-3.204107	-0.030522	0.994379
C	3.007519	-0.350175	0.342506
C	3.197381	0.733774	-1.900352
C	2.406273	-1.461378	-0.226857
C	3.390755	-0.363640	1.678800
C	2.189311	-2.593618	0.550006
C	3.167915	-1.496940	2.442657
C	2.565652	-2.612297	1.886184
C	0.723633	-3.657734	-0.960713
C	0.916080	-4.458386	-2.074783
C	-0.399528	-2.849631	-0.849938
C	-0.032240	-4.453939	-3.086808
C	-1.334882	-2.848912	-1.871964
C	-1.156440	-3.648247	-2.991941
H	-1.281015	3.651459	1.466033
H	1.082587	3.704694	1.009800
H	-1.696486	4.030222	-2.295635
H	0.028994	4.115105	-2.627586
H	-0.701751	2.577718	-2.218013
H	0.379697	5.935474	-0.872609
H	-1.359384	5.934458	-0.581711
H	-0.242517	5.700582	0.759374
H	-2.023029	1.650129	-0.725976
H	4.296042	1.239664	-0.237826
H	2.105489	-1.448795	-1.266669
H	3.862575	0.504256	2.122532
H	3.463600	-1.513418	3.482968
H	2.387900	-3.501335	2.476547
H	1.798418	-5.081128	-2.141371
H	-0.546339	-2.229899	0.024683
H	0.115797	-5.079737	-3.956803
H	-2.209721	-2.219299	-1.785577
H	-1.891389	-3.643790	-3.785397

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	1.723298
F2	C18	1.335394
F3	C18	1.335329
F4	C18	1.332509
O5	C15	1.344984
O5	C17	1.423249
O6	C15	1.198497
O7	C23	1.356773
O7	C26	1.370301
N8	C20	1.148409
C9	C10	1.495196
C9	C13	1.510931
C9	C12	1.509136
C9	C11	1.516252
C10	H32	1.084883
C10	C14	1.471186
C10	C11	1.522850
C11	C15	1.475821
C11	H33	1.083599
C12	H35	1.090749
C12	H36	1.086705
C12	H34	1.091221
C13	H39	1.090538
C13	H38	1.091010
C13	H37	1.090916
C14	H40	1.080854
C14	C16	1.326581
C16	C18	1.497836
C17	C19	1.511392
C17	C20	1.467197
C17	H41	1.093041
C19	C21	1.385801
C19	C22	1.390228
C21	C23	1.390164
C21	H42	1.082515
C22	C24	1.384740
C22	H43	1.082938
C23	C25	1.388291
C24	H44	1.081641
C24	C25	1.384343
C25	H45	1.081902
C26	C27	1.385363
C26	C28	1.388089
C27	H46	1.082018
C27	C29	1.386912
C28	C30	1.385433
C28	H47	1.081935
C29	H48	1.081864
C29	C31	1.386350
C30	C31	1.387489
C30	H49	1.081304
C31	H50	1.081546

Total SCF energy

	Value	Units
Total Energy	-1928.16034899	Eh
Nuclear Repulsion	3341.15521760	Eh
Electronic Energy	-5269.31556659	Eh
One Electron Energy	-9290.06385013	Eh
Two Electron Energy	4020.74828354	Eh
Potential Energy	-3849.85312076	Eh
Kinetic Energy	1921.69277177	Eh
Virial Ratio	2.00336556
Dispersion correction	-0.027941373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04485	-18.66376	0.38109
y	13.19456	-11.59274	1.60182
z	-17.04380	17.88292	0.83912
μ [Debye]			4.69729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16034899	Eh
Final Single Point Energy	-1928.18829037
Nuclear Repulsion	3341.1552176	Eh
Dispersion correction	-0.027941373	Eh

Report data

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